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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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_370-f93d9317/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_370-f93d9317/inputs/seq.fa: 2 curr_seq: _UUUCCUUUCUCUUCCCCCUCC_ curr_seq: _GGAGGGGGAAGAGAAAGGAAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUUCCUUUCUCUUCCCCCUCC chainId: B, chainSeq: GGAGGGGGAAGAGAAAGGAAA 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: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420767 (E_RNA) where: Base-Base interactions energy: -5.040 where: short stacking energy: -5.040 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: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -383.092108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981900 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.345 local terms energy: -116.259615 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 13.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -352.107877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.107877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369643 (E_RNA) where: Base-Base interactions energy: -254.771 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.189 local terms energy: -108.070929 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -361.519910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.519910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.568077 (E_RNA) where: Base-Base interactions energy: -273.121 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.114 local terms energy: -99.609594 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -337.447827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133686 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -76.630 Base-Backbone interact. energy: -0.142 local terms energy: -91.232344 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -374.010232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226605 (E_RNA) where: Base-Base interactions energy: -267.833 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.007 local terms energy: -118.920924 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -327.593782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.593782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.628227 (E_RNA) where: Base-Base interactions energy: -243.991 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.211 local terms energy: -95.442821 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -340.097154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.097154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974624 (E_RNA) where: Base-Base interactions energy: -254.227 where: short stacking energy: -81.492 Base-Backbone interact. energy: -1.390 local terms energy: -101.356882 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 16.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -370.704538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290558 (E_RNA) where: Base-Base interactions energy: -290.881 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.446 local terms energy: -86.438962 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.430774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.316050 (E_RNA) where: Base-Base interactions energy: -213.240 where: short stacking energy: -67.141 Base-Backbone interact. energy: -0.045 local terms energy: -89.793373 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -308.875215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.239300 (E_RNA) where: Base-Base interactions energy: -242.613 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.637 local terms energy: -90.000238 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 22.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -431.701914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.701914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.734185 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -115.346 Base-Backbone interact. energy: 1.736 local terms energy: -126.512271 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -383.717015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.717015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243222 (E_RNA) where: Base-Base interactions energy: -283.874 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.321 local terms energy: -109.327002 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -384.949635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.949635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.076712 (E_RNA) where: Base-Base interactions energy: -293.574 where: short stacking energy: -99.819 Base-Backbone interact. energy: -0.113 local terms energy: -100.623516 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -401.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387941 (E_RNA) where: Base-Base interactions energy: -298.364 where: short stacking energy: -100.502 Base-Backbone interact. energy: 0.649 local terms energy: -114.673068 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 10.513 (S_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: -344.159313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.019028 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -93.715 Base-Backbone interact. energy: 0.391 local terms energy: -94.943243 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -402.539616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.539616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.467643 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.171 local terms energy: -120.264329 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 13.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -353.616046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.616046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262450 (E_RNA) where: Base-Base interactions energy: -266.682 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.274 local terms energy: -95.306787 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 8.646 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -410.204652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.204652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339934 (E_RNA) where: Base-Base interactions energy: -299.208 where: short stacking energy: -105.426 Base-Backbone interact. energy: 0.115 local terms energy: -120.247026 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 9.135 (S_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: -332.502397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.502397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.489250 (E_RNA) where: Base-Base interactions energy: -254.754 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.401 local terms energy: -89.011144 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -387.451677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.451677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.844209 (E_RNA) where: Base-Base interactions energy: -294.074 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.445 local terms energy: -101.904238 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -2.312 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -466.978160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.978160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.486131 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.294 local terms energy: -117.370188 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -392.551846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.551846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.510549 (E_RNA) where: Base-Base interactions energy: -287.679 where: short stacking energy: -79.983 Base-Backbone interact. energy: -0.809 local terms energy: -111.022619 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -380.166200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.166200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.564131 (E_RNA) where: Base-Base interactions energy: -275.896 where: short stacking energy: -87.276 Base-Backbone interact. energy: 0.219 local terms energy: -108.887253 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -420.451275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.451275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.965212 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -111.475 Base-Backbone interact. energy: -0.011 local terms energy: -111.651406 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -440.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.766448 (E_RNA) where: Base-Base interactions energy: -318.808 where: short stacking energy: -122.670 Base-Backbone interact. energy: 0.367 local terms energy: -131.326310 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -387.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.829830 (E_RNA) where: Base-Base interactions energy: -285.592 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.146 local terms energy: -110.091372 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -430.231237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.231237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.707398 (E_RNA) where: Base-Base interactions energy: -313.932 where: short stacking energy: -110.166 Base-Backbone interact. energy: -0.900 local terms energy: -127.875634 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -387.631710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.631710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687298 (E_RNA) where: Base-Base interactions energy: -303.190 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.778 local terms energy: -90.718746 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -416.611995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.611995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.427937 (E_RNA) where: Base-Base interactions energy: -318.440 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.740 local terms energy: -114.629449 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -381.660789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.660789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.460271 (E_RNA) where: Base-Base interactions energy: -294.346 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.392 local terms energy: -101.800775 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 14.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -472.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969026 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -117.933 Base-Backbone interact. energy: -1.073 local terms energy: -129.333962 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -394.130805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.130805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.829912 (E_RNA) where: Base-Base interactions energy: -296.849 where: short stacking energy: -96.184 Base-Backbone interact. energy: 0.750 local terms energy: -106.488631 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -406.771498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.771498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.073762 (E_RNA) where: Base-Base interactions energy: -298.101 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.120 local terms energy: -118.852339 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 10.302 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -488.668697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.668697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891494 (E_RNA) where: Base-Base interactions energy: -380.004 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.761 local terms energy: -114.126263 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -424.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.488820 (E_RNA) where: Base-Base interactions energy: -327.709 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.044 local terms energy: -104.736137 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -439.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.800263 (E_RNA) where: Base-Base interactions energy: -338.379 where: short stacking energy: -118.526 Base-Backbone interact. energy: 1.273 local terms energy: -109.017199 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -423.537628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.537628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.783719 (E_RNA) where: Base-Base interactions energy: -310.715 where: short stacking energy: -119.830 Base-Backbone interact. energy: 0.656 local terms energy: -120.724925 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -426.879307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.879307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.318329 (E_RNA) where: Base-Base interactions energy: -306.006 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.257 local terms energy: -131.055224 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 10.439 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -372.804307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.718717 (E_RNA) where: Base-Base interactions energy: -282.107 where: short stacking energy: -98.351 Base-Backbone interact. energy: 0.672 local terms energy: -102.283363 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -416.936341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.936341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.953444 (E_RNA) where: Base-Base interactions energy: -314.126 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.398 local terms energy: -114.429251 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 12.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -473.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538054 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -113.977 Base-Backbone interact. energy: -1.272 local terms energy: -128.171905 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -402.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.727155 (E_RNA) where: Base-Base interactions energy: -297.215 where: short stacking energy: -95.968 Base-Backbone interact. energy: -0.104 local terms energy: -110.407643 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -517.542427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513398 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.382 local terms energy: -141.236251 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -406.045577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.045577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.943570 (E_RNA) where: Base-Base interactions energy: -307.795 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.296 local terms energy: -104.018767 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 5.898 (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: 6 Temperature: 1.100000 Total energy: -459.838423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.481031 (E_RNA) where: Base-Base interactions energy: -343.912 where: short stacking energy: -128.171 Base-Backbone interact. energy: 1.018 local terms energy: -127.966437 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.429086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.429086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.601739 (E_RNA) where: Base-Base interactions energy: -294.938 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.158 local terms energy: -115.505394 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 7.173 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -440.918436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.918436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.000117 (E_RNA) where: Base-Base interactions energy: -336.857 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.072 local terms energy: -108.070975 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -464.714433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918588 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -133.796 Base-Backbone interact. energy: -0.166 local terms energy: -136.828174 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -458.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853149 (E_RNA) where: Base-Base interactions energy: -345.676 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.654 local terms energy: -118.523483 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -395.443600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.443600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.622409 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -107.871 Base-Backbone interact. energy: -1.275 local terms energy: -110.745884 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 14.179 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -472.337172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.337172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646138 (E_RNA) where: Base-Base interactions energy: -361.367 where: short stacking energy: -112.748 Base-Backbone interact. energy: 0.413 local terms energy: -116.315362 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -524.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.200690 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.555 local terms energy: -137.809116 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -386.583588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.583588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.998482 (E_RNA) where: Base-Base interactions energy: -291.581 where: short stacking energy: -94.783 Base-Backbone interact. energy: -0.128 local terms energy: -103.289765 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -475.628192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.628192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.584829 (E_RNA) where: Base-Base interactions energy: -361.753 where: short stacking energy: -133.526 Base-Backbone interact. energy: -0.625 local terms energy: -122.207571 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -414.191308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.191308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.711460 (E_RNA) where: Base-Base interactions energy: -310.569 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.314 local terms energy: -115.085445 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -452.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.111167 (E_RNA) where: Base-Base interactions energy: -331.235 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.062 local terms energy: -127.813757 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 6.937 (S_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: 7 Temperature: 1.200000 Total energy: -392.575162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.575162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.621699 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.106 local terms energy: -103.475182 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -497.544797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.544797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.204461 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -144.433 Base-Backbone interact. energy: -0.410 local terms energy: -130.700577 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -454.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.915094 (E_RNA) where: Base-Base interactions energy: -344.045 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.176 local terms energy: -116.694300 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -410.676250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.676250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855523 (E_RNA) where: Base-Base interactions energy: -295.726 where: short stacking energy: -109.982 Base-Backbone interact. energy: -0.174 local terms energy: -124.812891 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -525.892255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.892255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216976 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -150.655 Base-Backbone interact. energy: -1.135 local terms energy: -135.123564 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -477.375877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.375877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.135415 (E_RNA) where: Base-Base interactions energy: -348.261 where: short stacking energy: -115.975 Base-Backbone interact. energy: 0.105 local terms energy: -134.841786 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -517.134130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.066190 (E_RNA) where: Base-Base interactions energy: -380.847 where: short stacking energy: -142.987 Base-Backbone interact. energy: 0.226 local terms energy: -139.445666 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -430.541127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.541127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.787734 (E_RNA) where: Base-Base interactions energy: -326.030 where: short stacking energy: -107.136 Base-Backbone interact. energy: 4.422 local terms energy: -115.180046 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 6.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -469.749911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.749911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.053907 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -127.848 Base-Backbone interact. energy: 0.423 local terms energy: -132.631134 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 4.304 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -446.958180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.958180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.534225 (E_RNA) where: Base-Base interactions energy: -345.352 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.368 local terms energy: -111.814526 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -481.266073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298823 (E_RNA) where: Base-Base interactions energy: -354.711 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.143 local terms energy: -131.444501 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 5.033 (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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -382.598083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.598083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337785 (E_RNA) where: Base-Base interactions energy: -288.441 where: short stacking energy: -99.814 Base-Backbone interact. energy: -0.086 local terms energy: -103.810849 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -511.570122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611412 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.003 local terms energy: -126.822443 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -392.905384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.256025 (E_RNA) where: Base-Base interactions energy: -304.264 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.964 local terms energy: -104.028837 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -28.691 Dist. restrs. and SS energy: 16.351 (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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -529.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995520 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -142.878 Base-Backbone interact. energy: -1.239 local terms energy: -139.539405 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -555.776478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.776478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.900926 (E_RNA) where: Base-Base interactions energy: -413.570 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.225 local terms energy: -143.105960 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -452.764663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.764663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954727 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -125.691 Base-Backbone interact. energy: 0.547 local terms energy: -123.567344 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 11.190 (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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -416.525731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.525731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.348617 (E_RNA) where: Base-Base interactions energy: -305.242 where: short stacking energy: -98.877 Base-Backbone interact. energy: 0.877 local terms energy: -118.984439 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 6.823 (S_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: -468.535481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.535481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.586028 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.185 local terms energy: -125.249308 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 6.051 (S_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: 9 Temperature: 1.150000 Total energy: -467.572097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.572097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.834217 (E_RNA) where: Base-Base interactions energy: -356.303 where: short stacking energy: -129.489 Base-Backbone interact. energy: 0.319 local terms energy: -121.850118 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 10.262 (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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -491.033950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.033950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.967131 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.250 local terms energy: -120.942535 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -567.003420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266635 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.198 local terms energy: -158.421687 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -364.131462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.131462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.475166 (E_RNA) where: Base-Base interactions energy: -281.891 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.850 local terms energy: -94.733725 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 13.344 (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: 9 Temperature: 1.350000 Total energy: -414.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.080316 (E_RNA) where: Base-Base interactions energy: -308.143 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.061 local terms energy: -113.769417 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -567.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401674 (E_RNA) where: Base-Base interactions energy: -419.423 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.337 local terms energy: -148.641358 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -513.129246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.051385 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -139.908 Base-Backbone interact. energy: -2.425 local terms energy: -132.059564 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 5.922 (S_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: 10 Temperature: 1.000000 Total energy: -464.611159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.611159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.226938 (E_RNA) where: Base-Base interactions energy: -343.299 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.076 local terms energy: -128.852333 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 7.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -411.562955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.562955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.718200 (E_RNA) where: Base-Base interactions energy: -305.320 where: short stacking energy: -121.168 Base-Backbone interact. energy: -0.251 local terms energy: -117.146737 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -492.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.610092 (E_RNA) where: Base-Base interactions energy: -378.139 where: short stacking energy: -135.596 Base-Backbone interact. energy: 0.798 local terms energy: -125.352922 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 9.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -456.086788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.086788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.118230 (E_RNA) where: Base-Base interactions energy: -334.468 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.918 local terms energy: -127.732258 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -560.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855979 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.007 local terms energy: -140.053803 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -482.286695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.864842 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -135.706 Base-Backbone interact. energy: 0.130 local terms energy: -123.469083 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 5.578 (S_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: 10 Temperature: 1.300000 Total energy: -413.347995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.347995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.562396 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.303 local terms energy: -114.019727 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 7.214 (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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -364.629481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.629481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.727651 (E_RNA) where: Base-Base interactions energy: -275.527 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.052 local terms energy: -107.148334 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 18.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -578.394604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060078 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -148.701 Base-Backbone interact. energy: 0.990 local terms energy: -164.758575 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -41.109 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: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.250152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.250152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.861619 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.708 local terms energy: -126.428391 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -451.539800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.539800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.891125 (E_RNA) where: Base-Base interactions energy: -340.088 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.381 local terms energy: -119.421919 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -498.309987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.309987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.161437 (E_RNA) where: Base-Base interactions energy: -359.454 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.074 local terms energy: -145.728515 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -405.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.855664 (E_RNA) where: Base-Base interactions energy: -307.539 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.894 local terms energy: -107.422411 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 10.490 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -574.250664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.250664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649724 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.018 local terms energy: -145.647639 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -47.945 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -446.231326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.231326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900802 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -124.787 Base-Backbone interact. energy: -1.022 local terms energy: -130.605014 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 11.669 (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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -438.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.875674 (E_RNA) where: Base-Base interactions energy: -327.051 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.212 local terms energy: -118.612343 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -503.419768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022008 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -133.685 Base-Backbone interact. energy: 6.717 local terms energy: -124.961831 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -341.430579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.430579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047042 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.132 local terms energy: -116.236292 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 17.616 (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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -571.590575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114775 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.069 local terms energy: -155.652516 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -524.543001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687795 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -147.984 Base-Backbone interact. energy: 0.888 local terms energy: -141.842961 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 7.145 (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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -496.430690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.109419 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.263 local terms energy: -127.325563 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -466.523993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.523993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.322215 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.601 local terms energy: -128.992399 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -588.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618249 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.004 local terms energy: -163.851048 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.951 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -402.957682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.957682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.918048 (E_RNA) where: Base-Base interactions energy: -299.481 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.830 local terms energy: -119.607411 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 16.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.872581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.258989 (E_RNA) where: Base-Base interactions energy: -353.282 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.010 local terms energy: -136.966983 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -419.105711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.861469 (E_RNA) where: Base-Base interactions energy: -323.377 where: short stacking energy: -115.976 Base-Backbone interact. energy: -1.244 local terms energy: -104.240679 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -508.573446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.087243 (E_RNA) where: Base-Base interactions energy: -384.888 where: short stacking energy: -144.476 Base-Backbone interact. energy: 1.669 local terms energy: -125.868589 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -36.745 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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -352.672043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.672043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.557106 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -88.404 Base-Backbone interact. energy: -0.136 local terms energy: -101.829237 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -574.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.979297 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.290 local terms energy: -154.726248 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -528.047356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.047356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768964 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.547 local terms energy: -139.625999 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -506.448712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.448712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.707745 (E_RNA) where: Base-Base interactions energy: -376.811 where: short stacking energy: -130.055 Base-Backbone interact. energy: 0.837 local terms energy: -134.733888 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -596.433760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282893 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -168.950435 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -464.213536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.902955 (E_RNA) where: Base-Base interactions energy: -338.885 where: short stacking energy: -121.348 Base-Backbone interact. energy: -0.334 local terms energy: -135.683490 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 10.689 (S_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: 13 Temperature: 1.150000 Total energy: -571.730388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025150 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.002 local terms energy: -138.426793 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -47.016 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -394.603293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.527821 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.497 local terms energy: -112.407053 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -510.960794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.960794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.527634 (E_RNA) where: Base-Base interactions energy: -376.992 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.658 local terms energy: -134.877738 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -408.176587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.176587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.852620 (E_RNA) where: Base-Base interactions energy: -321.140 where: short stacking energy: -123.132 Base-Backbone interact. energy: 0.639 local terms energy: -111.351837 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 23.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -361.754230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.754230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.931378 (E_RNA) where: Base-Base interactions energy: -287.897 where: short stacking energy: -90.163 Base-Backbone interact. energy: 1.862 local terms energy: -85.896352 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -567.258179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876214 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.281 local terms energy: -149.415214 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -43.369 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -508.388050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.388050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379326 (E_RNA) where: Base-Base interactions energy: -390.244 where: short stacking energy: -143.213 Base-Backbone interact. energy: -1.209 local terms energy: -119.925726 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -597.133863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884591 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.001 local terms energy: -167.665942 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -494.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.761395 (E_RNA) where: Base-Base interactions energy: -360.269 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.063 local terms energy: -139.429297 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -574.712024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.712024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155291 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.054 local terms energy: -148.427634 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.197 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -477.275089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.121792 (E_RNA) where: Base-Base interactions energy: -359.311 where: short stacking energy: -137.075 Base-Backbone interact. energy: -0.058 local terms energy: -125.752126 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 7.847 (S_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: 14 Temperature: 1.200000 Total energy: -505.286912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.286912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.933175 (E_RNA) where: Base-Base interactions energy: -369.911 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.125 local terms energy: -137.896833 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 2.646 (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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -398.006174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.006174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.254533 (E_RNA) where: Base-Base interactions energy: -292.082 where: short stacking energy: -116.130 Base-Backbone interact. energy: 3.658 local terms energy: -125.830883 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 16.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -430.693323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.693323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.977755 (E_RNA) where: Base-Base interactions energy: -329.042 where: short stacking energy: -118.278 Base-Backbone interact. energy: -0.493 local terms energy: -116.442686 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 15.284 (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: 14 Temperature: 1.350000 Total energy: -392.236090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.493336 (E_RNA) where: Base-Base interactions energy: -300.288 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.079 local terms energy: -100.127118 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 8.257 (S_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: 15 Temperature: 0.900000 Total energy: -558.545729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203412 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -147.160 Base-Backbone interact. energy: 0.135 local terms energy: -153.828007 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -42.728 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -610.873033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276616 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.005 local terms energy: -164.124414 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.882 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: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -506.408646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.408646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008372 (E_RNA) where: Base-Base interactions energy: -385.011 where: short stacking energy: -144.997 Base-Backbone interact. energy: 0.005 local terms energy: -124.002644 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -575.655864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346778 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.126 local terms energy: -149.011926 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -49.672 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -473.306003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.306003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.133416 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -128.326 Base-Backbone interact. energy: 0.253 local terms energy: -124.118325 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -509.660593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.778971 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.299 local terms energy: -140.188369 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -467.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545825 (E_RNA) where: Base-Base interactions energy: -348.959 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.133 local terms energy: -127.454151 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 9.440 (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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -427.331386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.331386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.066506 (E_RNA) where: Base-Base interactions energy: -325.281 where: short stacking energy: -123.120 Base-Backbone interact. energy: -0.539 local terms energy: -112.246412 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -31.403 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -375.864331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560073 (E_RNA) where: Base-Base interactions energy: -275.109 where: short stacking energy: -98.950 Base-Backbone interact. energy: -1.156 local terms energy: -113.295262 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 13.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -423.594279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.594279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.767105 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.785 local terms energy: -116.690359 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 13.173 (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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -616.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.586480 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.002 local terms energy: -170.344623 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -556.713638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881465 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.600 local terms energy: -142.026145 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -596.576045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.576045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823968 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.159 local terms energy: -161.002852 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -501.864086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.623753 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -141.711 Base-Backbone interact. energy: 0.370 local terms energy: -131.269330 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -516.198539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.198539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974632 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -142.941 Base-Backbone interact. energy: 0.114 local terms energy: -136.044455 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -487.538784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581427 (E_RNA) where: Base-Base interactions energy: -363.929 where: short stacking energy: -135.057 Base-Backbone interact. energy: -0.118 local terms energy: -134.534588 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 11.043 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -468.868698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.868698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.149207 (E_RNA) where: Base-Base interactions energy: -338.952 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.311 local terms energy: -139.885747 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 10.281 (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: 16 Temperature: 1.250000 Total energy: -430.810182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.810182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.762644 (E_RNA) where: Base-Base interactions energy: -315.428 where: short stacking energy: -122.278 Base-Backbone interact. energy: -0.751 local terms energy: -123.584182 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -436.189133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.189133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.513934 (E_RNA) where: Base-Base interactions energy: -339.045 where: short stacking energy: -112.905 Base-Backbone interact. energy: 0.319 local terms energy: -108.788124 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 11.325 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -373.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320235 (E_RNA) where: Base-Base interactions energy: -277.832 where: short stacking energy: -101.165 Base-Backbone interact. energy: -0.568 local terms energy: -112.919764 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 17.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -611.154116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256076 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.281 local terms energy: -164.206792 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -597.981230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469977 (E_RNA) where: Base-Base interactions energy: -437.003 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.123 local terms energy: -161.344043 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.217 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: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -547.106110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321413 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.506 local terms energy: -149.127392 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -492.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.171217 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.627 local terms energy: -129.032803 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 4.019 (S_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: 17 Temperature: 1.100000 Total energy: -516.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069233 (E_RNA) where: Base-Base interactions energy: -377.545 where: short stacking energy: -132.705 Base-Backbone interact. energy: -0.056 local terms energy: -143.468254 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -461.297766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.297766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.271599 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -115.678 Base-Backbone interact. energy: 0.628 local terms energy: -124.970704 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -469.150888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.441604 (E_RNA) where: Base-Base interactions energy: -357.907 where: short stacking energy: -130.267 Base-Backbone interact. energy: 1.253 local terms energy: -118.788388 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -430.775037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.775037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.678840 (E_RNA) where: Base-Base interactions energy: -319.930 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.311 local terms energy: -119.438158 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -427.749751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.020464 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.789 local terms energy: -113.385020 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -380.817115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.817115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.197071 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -112.610 Base-Backbone interact. energy: 0.087 local terms energy: -111.256795 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -604.432290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.784350 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.340 local terms energy: -165.135962 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -604.015477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.015477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383924 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -172.952 Base-Backbone interact. energy: -0.002 local terms energy: -165.388058 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -548.298779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715943 (E_RNA) where: Base-Base interactions energy: -413.505 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.155 local terms energy: -139.055608 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -504.109284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.109284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019871 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -135.035 Base-Backbone interact. energy: -1.187 local terms energy: -120.594911 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -33.855 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -480.914651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.914651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.211224 (E_RNA) where: Base-Base interactions energy: -369.094 where: short stacking energy: -126.472 Base-Backbone interact. energy: -0.028 local terms energy: -116.747385 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -512.562621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.484394 (E_RNA) where: Base-Base interactions energy: -374.177 where: short stacking energy: -140.303 Base-Backbone interact. energy: -0.249 local terms energy: -139.058650 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -471.995689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.356213 (E_RNA) where: Base-Base interactions energy: -350.170 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.013 local terms energy: -126.772108 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -441.220171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.220171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.157075 (E_RNA) where: Base-Base interactions energy: -335.010 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.173 local terms energy: -113.974274 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -416.904767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.904767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.287485 (E_RNA) where: Base-Base interactions energy: -320.835 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.237 local terms energy: -99.215569 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: 1.212 tors. eta vs tors. theta energy: -29.162 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -427.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.445077 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -113.515 Base-Backbone interact. energy: 0.872 local terms energy: -110.715692 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -610.629035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.629035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.731038 (E_RNA) where: Base-Base interactions energy: -451.415 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.043 local terms energy: -159.272354 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -51.161 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -611.118638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.321952 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -180.469 Base-Backbone interact. energy: -0.041 local terms energy: -163.706131 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.500 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -545.199470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.540722 (E_RNA) where: Base-Base interactions energy: -406.045 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.494 local terms energy: -140.001861 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 1.341 (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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -490.256647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.256647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.258719 (E_RNA) where: Base-Base interactions energy: -359.879 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.889 local terms energy: -132.490796 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 3.002 (S_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: 19 Temperature: 1.100000 Total energy: -502.258294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.258294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.372429 (E_RNA) where: Base-Base interactions energy: -383.102 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.401 local terms energy: -125.869340 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 7.114 (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: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -524.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.388422 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -146.897 Base-Backbone interact. energy: 0.720 local terms energy: -135.816464 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -464.343722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.343722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.276426 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -121.717 Base-Backbone interact. energy: -0.030 local terms energy: -123.935291 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -410.948000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.948000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.692223 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -118.918 Base-Backbone interact. energy: -0.280 local terms energy: -98.315350 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -423.409219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.513968 (E_RNA) where: Base-Base interactions energy: -328.157 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.484 local terms energy: -100.873070 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 6.105 (S_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: 19 Temperature: 1.350000 Total energy: -429.585215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.585215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.002248 (E_RNA) where: Base-Base interactions energy: -316.721 where: short stacking energy: -112.381 Base-Backbone interact. energy: 0.851 local terms energy: -119.132035 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -613.293032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.293032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.801459 (E_RNA) where: Base-Base interactions energy: -445.730 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.000 local terms energy: -168.177140 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -605.954983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323854 (E_RNA) where: Base-Base interactions energy: -445.326 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.001 local terms energy: -160.996778 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -546.557953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347799 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.100 local terms energy: -138.143126 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.095 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -484.796976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324593 (E_RNA) where: Base-Base interactions energy: -360.648 where: short stacking energy: -127.465 Base-Backbone interact. energy: 1.101 local terms energy: -128.777721 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -521.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.796611 (E_RNA) where: Base-Base interactions energy: -382.037 where: short stacking energy: -140.612 Base-Backbone interact. energy: -0.660 local terms energy: -140.099338 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -499.017022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.017022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.764381 (E_RNA) where: Base-Base interactions energy: -376.396 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.719 local terms energy: -129.649516 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -429.289426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.289426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926770 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -117.784 Base-Backbone interact. energy: -0.406 local terms energy: -116.479254 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -454.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800596 (E_RNA) where: Base-Base interactions energy: -334.080 where: short stacking energy: -128.492 Base-Backbone interact. energy: -1.626 local terms energy: -123.094730 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -450.482117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.482117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.250083 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -117.173 Base-Backbone interact. energy: 3.307 local terms energy: -112.947277 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -419.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.442161 (E_RNA) where: Base-Base interactions energy: -327.866 where: short stacking energy: -133.540 Base-Backbone interact. energy: 0.846 local terms energy: -107.421727 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 14.720 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -612.217362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.217362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.464217 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.000 local terms energy: -163.814945 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.247 (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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -616.107471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.107471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.324393 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.002 local terms energy: -170.337751 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.377 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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -550.961424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756718 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.500 local terms energy: -147.652384 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -42.616 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: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -529.096685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688046 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -147.149 Base-Backbone interact. energy: 0.929 local terms energy: -133.746856 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -486.012994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.012994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.165151 (E_RNA) where: Base-Base interactions energy: -354.489 where: short stacking energy: -122.392 Base-Backbone interact. energy: 0.407 local terms energy: -136.083152 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 4.152 (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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -492.766242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.812122 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -137.281 Base-Backbone interact. energy: 1.251 local terms energy: -126.042405 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -420.251465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.251465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.834918 (E_RNA) where: Base-Base interactions energy: -313.974 where: short stacking energy: -115.879 Base-Backbone interact. energy: -0.454 local terms energy: -116.407337 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -470.118580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.118580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.548327 (E_RNA) where: Base-Base interactions energy: -356.563 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.029 local terms energy: -124.429495 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -434.054753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.054753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.289083 (E_RNA) where: Base-Base interactions energy: -327.828 where: short stacking energy: -115.529 Base-Backbone interact. energy: 1.537 local terms energy: -115.998380 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 8.234 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -421.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.443695 (E_RNA) where: Base-Base interactions energy: -326.079 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.026 local terms energy: -103.339176 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -610.946513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.946513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.173987 (E_RNA) where: Base-Base interactions energy: -441.236 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.004 local terms energy: -169.934231 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -595.538893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649831 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.000 local terms energy: -152.373505 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -557.899271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.828922 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.159 local terms energy: -148.231113 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -42.685 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -536.134119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.666245 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.541 local terms energy: -146.728193 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -37.229 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -493.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.918124 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -133.123 Base-Backbone interact. energy: -1.453 local terms energy: -124.276214 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -485.753530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.753530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.341874 (E_RNA) where: Base-Base interactions energy: -360.245 where: short stacking energy: -124.627 Base-Backbone interact. energy: 0.786 local terms energy: -129.882882 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 3.588 (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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -480.898030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.898030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.885684 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -125.453 Base-Backbone interact. energy: 0.352 local terms energy: -131.913268 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -418.963507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.963507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.504617 (E_RNA) where: Base-Base interactions energy: -309.039 where: short stacking energy: -112.380 Base-Backbone interact. energy: 0.676 local terms energy: -117.140901 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -424.904109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.904109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.103604 (E_RNA) where: Base-Base interactions energy: -319.540 where: short stacking energy: -119.760 Base-Backbone interact. energy: 1.266 local terms energy: -115.829875 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -417.162647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.162647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.726926 (E_RNA) where: Base-Base interactions energy: -321.223 where: short stacking energy: -114.493 Base-Backbone interact. energy: 0.670 local terms energy: -100.173866 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -607.794421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112618 (E_RNA) where: Base-Base interactions energy: -439.850 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.050 local terms energy: -168.211901 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -597.337338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.982103 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.001 local terms energy: -162.855322 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -553.691204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965511 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -154.220 Base-Backbone interact. energy: -0.255 local terms energy: -145.173545 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -524.926234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.626872 (E_RNA) where: Base-Base interactions energy: -390.354 where: short stacking energy: -155.177 Base-Backbone interact. energy: -1.254 local terms energy: -138.019703 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -488.297598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.297598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283422 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -139.935 Base-Backbone interact. energy: 1.913 local terms energy: -129.940214 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 5.986 (S_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: 23 Temperature: 1.150000 Total energy: -489.281878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.505240 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -126.753 Base-Backbone interact. energy: 1.626 local terms energy: -137.736848 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 8.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -468.665215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.665215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347164 (E_RNA) where: Base-Base interactions energy: -348.203 where: short stacking energy: -111.395 Base-Backbone interact. energy: -0.634 local terms energy: -124.510133 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -434.137718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.137718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.607390 (E_RNA) where: Base-Base interactions energy: -337.717 where: short stacking energy: -115.861 Base-Backbone interact. energy: 2.799 local terms energy: -104.689422 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 5.470 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -413.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.405162 (E_RNA) where: Base-Base interactions energy: -311.232 where: short stacking energy: -106.438 Base-Backbone interact. energy: -1.189 local terms energy: -114.983980 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 13.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -420.598811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.598811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.777642 (E_RNA) where: Base-Base interactions energy: -322.383 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.659 local terms energy: -111.735944 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 14.179 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -623.309311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.527578 (E_RNA) where: Base-Base interactions energy: -451.409 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.787 local terms energy: -171.331324 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -50.374 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -608.069321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.069321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.220595 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.290575 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -49.164 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -562.147919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830260 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.433 local terms energy: -148.646136 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -530.750058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.750058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.061971 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -143.441 Base-Backbone interact. energy: 0.482 local terms energy: -139.945268 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -497.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.878409 (E_RNA) where: Base-Base interactions energy: -384.139 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.337 local terms energy: -117.402546 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -487.138168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.130573 (E_RNA) where: Base-Base interactions energy: -366.712 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.059 local terms energy: -126.249426 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -490.489258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.489258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239417 (E_RNA) where: Base-Base interactions energy: -358.016 where: short stacking energy: -121.604 Base-Backbone interact. energy: -0.162 local terms energy: -135.061211 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -432.265455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.265455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.111841 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -128.161 Base-Backbone interact. energy: 0.261 local terms energy: -111.063340 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 8.846 (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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -448.035167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.035167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.518271 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.280 local terms energy: -121.373728 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -407.562036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.562036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.341502 (E_RNA) where: Base-Base interactions energy: -317.103 where: short stacking energy: -116.822 Base-Backbone interact. energy: 4.301 local terms energy: -107.539063 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -612.626743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.626743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.751037 (E_RNA) where: Base-Base interactions energy: -455.785 where: short stacking energy: -178.696 Base-Backbone interact. energy: -0.000 local terms energy: -156.966046 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.450 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -602.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023435 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -174.242 Base-Backbone interact. energy: -0.015 local terms energy: -163.238625 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -555.470499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765693 (E_RNA) where: Base-Base interactions energy: -411.522 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.128 local terms energy: -147.115233 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -534.628361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.628361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.929668 (E_RNA) where: Base-Base interactions energy: -388.103 where: short stacking energy: -143.025 Base-Backbone interact. energy: -0.548 local terms energy: -150.278425 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 4.301 (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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -498.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527613 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.838 local terms energy: -127.442312 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -488.858939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.782787 (E_RNA) where: Base-Base interactions energy: -365.586 where: short stacking energy: -124.167 Base-Backbone interact. energy: 1.654 local terms energy: -127.851625 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -476.469459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.469459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.119726 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.108 local terms energy: -125.596134 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -443.310516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.310516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.343386 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -111.391 Base-Backbone interact. energy: 1.507 local terms energy: -119.687807 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -421.912776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.912776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.235477 (E_RNA) where: Base-Base interactions energy: -326.488 where: short stacking energy: -113.212 Base-Backbone interact. energy: 0.495 local terms energy: -103.242181 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -423.522439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.522439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.048064 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -110.359 Base-Backbone interact. energy: 0.005 local terms energy: -112.852424 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -620.843081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.843081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.973309 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.000 local terms energy: -175.608353 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -52.993 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -608.371115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.371115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560972 (E_RNA) where: Base-Base interactions energy: -440.533 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.002 local terms energy: -168.026089 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.959 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -557.704949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803606 (E_RNA) where: Base-Base interactions energy: -411.066 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.181 local terms energy: -149.556599 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -519.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.335767 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.851 local terms energy: -141.741972 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -34.540 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -490.434336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.434336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.059994 (E_RNA) where: Base-Base interactions energy: -381.519 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.369 local terms energy: -114.172306 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -483.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.716438 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -132.858 Base-Backbone interact. energy: 1.455 local terms energy: -122.232985 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -455.105412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.105412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.649101 (E_RNA) where: Base-Base interactions energy: -340.487 where: short stacking energy: -127.644 Base-Backbone interact. energy: 2.747 local terms energy: -122.908788 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -462.670224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.670224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.403498 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -118.233 Base-Backbone interact. energy: 1.466 local terms energy: -125.235933 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 6.733 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -417.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.324984 (E_RNA) where: Base-Base interactions energy: -319.131 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.462 local terms energy: -108.731486 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 10.825 (S_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: 26 Temperature: 1.350000 Total energy: -394.823299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.823299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.751661 (E_RNA) where: Base-Base interactions energy: -303.404 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.996 local terms energy: -98.351402 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -615.137257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.137257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343574 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.023 local terms energy: -171.539680 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -605.565415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.565415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.583097 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.280 local terms energy: -164.762958 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -564.354674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.354674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.424357 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.269 local terms energy: -143.081561 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -524.267257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.267257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.305467 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.907 local terms energy: -141.447085 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -491.509244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.509244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.691783 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -144.946 Base-Backbone interact. energy: -1.014 local terms energy: -131.954775 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -468.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.098712 (E_RNA) where: Base-Base interactions energy: -342.428 where: short stacking energy: -126.706 Base-Backbone interact. energy: 1.102 local terms energy: -135.772995 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -468.784609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.698094 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -131.916 Base-Backbone interact. energy: -0.635 local terms energy: -116.921846 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -448.814702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.814702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.850827 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.020 local terms energy: -107.912487 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -408.350910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.350910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.778239 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.689 local terms energy: -108.380262 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.065 Dist. restrs. and SS energy: 12.427 (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: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -402.092869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.092869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.439426 (E_RNA) where: Base-Base interactions energy: -298.211 where: short stacking energy: -109.565 Base-Backbone interact. energy: 1.536 local terms energy: -115.764607 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 10.347 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -610.798179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.798179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176501 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.004 local terms energy: -166.009013 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -606.985581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.152113 (E_RNA) where: Base-Base interactions energy: -445.318 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.000 local terms energy: -161.833728 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.227 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -559.335571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.263252 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.850 local terms energy: -146.041318 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -515.802731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150266 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.081 local terms energy: -128.595018 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -496.193504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.193504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.079092 (E_RNA) where: Base-Base interactions energy: -371.466 where: short stacking energy: -138.135 Base-Backbone interact. energy: -1.731 local terms energy: -126.882123 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -470.548323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.548323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306303 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.644 local terms energy: -124.263369 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 17.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -490.823139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002326 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -128.966 Base-Backbone interact. energy: 0.988 local terms energy: -126.315973 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -33.789 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -453.830532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.830532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.736318 (E_RNA) where: Base-Base interactions energy: -345.881 where: short stacking energy: -118.360 Base-Backbone interact. energy: 0.249 local terms energy: -116.437575 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -419.131337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.131337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.262797 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -114.984 Base-Backbone interact. energy: 3.556 local terms energy: -105.130630 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -390.355043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.125768 (E_RNA) where: Base-Base interactions energy: -288.000 where: short stacking energy: -106.457 Base-Backbone interact. energy: 0.188 local terms energy: -114.313896 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -608.519159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.519159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.004614 (E_RNA) where: Base-Base interactions energy: -454.964 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.040318 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -622.648778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.648778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.737118 (E_RNA) where: Base-Base interactions energy: -449.027 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.000 local terms energy: -173.971335 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -562.378875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.084994 (E_RNA) where: Base-Base interactions energy: -420.743 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.102 local terms energy: -144.240246 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -510.865376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.324168 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.828 local terms energy: -125.946615 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -517.004389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452615 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.076 local terms energy: -139.643116 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -474.190409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.190409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982944 (E_RNA) where: Base-Base interactions energy: -356.462 where: short stacking energy: -124.661 Base-Backbone interact. energy: 2.306 local terms energy: -121.826373 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 1.793 (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: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -451.803291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.803291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305799 (E_RNA) where: Base-Base interactions energy: -339.634 where: short stacking energy: -129.364 Base-Backbone interact. energy: 0.541 local terms energy: -124.212930 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -439.956316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.956316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.933996 (E_RNA) where: Base-Base interactions energy: -318.027 where: short stacking energy: -122.160 Base-Backbone interact. energy: -1.055 local terms energy: -130.442853 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -430.911825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.911825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.942711 (E_RNA) where: Base-Base interactions energy: -325.460 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.652 local terms energy: -108.829937 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -30.177 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: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -382.479477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.285543 (E_RNA) where: Base-Base interactions energy: -281.604 where: short stacking energy: -100.908 Base-Backbone interact. energy: -1.726 local terms energy: -111.955109 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -610.196034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.196034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282935 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.002 local terms energy: -166.915189 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -604.597563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909377 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.000 local terms energy: -158.799295 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.973 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -558.617874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269036 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.714 local terms energy: -139.617788 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -494.185871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.185871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.336900 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.742 local terms energy: -129.289166 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -506.097970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.442286 (E_RNA) where: Base-Base interactions energy: -375.642 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.186 local terms energy: -132.613864 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -30.543 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -466.971164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.650610 (E_RNA) where: Base-Base interactions energy: -343.232 where: short stacking energy: -126.338 Base-Backbone interact. energy: 2.483 local terms energy: -131.901599 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -449.675728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.675728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.734111 (E_RNA) where: Base-Base interactions energy: -333.087 where: short stacking energy: -128.321 Base-Backbone interact. energy: 0.587 local terms energy: -129.234038 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -428.463549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.463549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.450201 (E_RNA) where: Base-Base interactions energy: -313.912 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.650 local terms energy: -128.889040 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 14.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -428.920785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.920785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.255969 (E_RNA) where: Base-Base interactions energy: -315.831 where: short stacking energy: -114.623 Base-Backbone interact. energy: 2.960 local terms energy: -125.385117 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -407.293592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.293592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.724125 (E_RNA) where: Base-Base interactions energy: -307.182 where: short stacking energy: -121.657 Base-Backbone interact. energy: 2.256 local terms energy: -112.798436 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -614.231054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.231054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.353662 (E_RNA) where: Base-Base interactions energy: -452.345 where: short stacking energy: -174.085 Base-Backbone interact. energy: 0.178 local terms energy: -162.186714 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -50.579 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: 31 Temperature: 0.950000 Total energy: -599.496146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979643 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.004 local terms energy: -167.603147 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -548.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.952971 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.076 local terms energy: -140.829764 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -522.509881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373959 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -147.412 Base-Backbone interact. energy: 1.071 local terms energy: -128.670729 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -510.551541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.551541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841172 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -144.129 Base-Backbone interact. energy: 0.086 local terms energy: -127.580964 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -451.155944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.155944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.224970 (E_RNA) where: Base-Base interactions energy: -343.386 where: short stacking energy: -121.517 Base-Backbone interact. energy: 5.462 local terms energy: -117.301531 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -454.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660040 (E_RNA) where: Base-Base interactions energy: -337.910 where: short stacking energy: -127.086 Base-Backbone interact. energy: -1.692 local terms energy: -123.058637 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -446.903352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.903352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.075923 (E_RNA) where: Base-Base interactions energy: -337.533 where: short stacking energy: -119.281 Base-Backbone interact. energy: 3.992 local terms energy: -120.535062 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -449.695462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.695462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.052183 (E_RNA) where: Base-Base interactions energy: -333.841 where: short stacking energy: -115.840 Base-Backbone interact. energy: 0.693 local terms energy: -124.694217 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -409.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452626 (E_RNA) where: Base-Base interactions energy: -315.842 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.774 local terms energy: -109.901069 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -612.308358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.308358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533676 (E_RNA) where: Base-Base interactions energy: -455.428 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.001 local terms energy: -157.104370 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -599.984298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.336023 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.000 local terms energy: -163.222685 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -560.179730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602872 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.408 local terms energy: -151.081866 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -538.081914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.796258 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -150.010 Base-Backbone interact. energy: 2.347 local terms energy: -142.181007 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -459.281259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.281259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.766370 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.136 local terms energy: -112.935744 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -493.446442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.446442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.656783 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -139.555 Base-Backbone interact. energy: -1.339 local terms energy: -140.034882 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -467.713177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.713177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.450962 (E_RNA) where: Base-Base interactions energy: -348.204 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.356 local terms energy: -126.890898 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -400.634572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.634572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.434421 (E_RNA) where: Base-Base interactions energy: -293.242 where: short stacking energy: -110.221 Base-Backbone interact. energy: 6.408 local terms energy: -120.600710 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -475.803381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.803381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.631712 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -135.835 Base-Backbone interact. energy: -0.168 local terms energy: -118.965223 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -415.523969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.395523 (E_RNA) where: Base-Base interactions energy: -324.811 where: short stacking energy: -125.244 Base-Backbone interact. energy: 4.076 local terms energy: -102.659888 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -614.231887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.231887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.443594 (E_RNA) where: Base-Base interactions energy: -452.390 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.002 local terms energy: -162.051225 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.411 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: 33 Temperature: 0.950000 Total energy: -599.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.658114 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.159 local terms energy: -160.626939 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -561.526663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697426 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.154 local terms energy: -143.951936 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 3.171 (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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -539.415255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.120215 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -149.854 Base-Backbone interact. energy: 0.782 local terms energy: -141.720162 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 2.705 (S_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: 33 Temperature: 1.100000 Total energy: -464.780997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.780997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.285693 (E_RNA) where: Base-Base interactions energy: -335.521 where: short stacking energy: -119.875 Base-Backbone interact. energy: 8.228 local terms energy: -142.992045 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -484.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436633 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.625 local terms energy: -134.769485 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -470.660472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.660472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.258543 (E_RNA) where: Base-Base interactions energy: -350.905 where: short stacking energy: -133.505 Base-Backbone interact. energy: -0.917 local terms energy: -123.436841 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -490.758157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.758157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316631 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.041 local terms energy: -126.971816 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -425.362095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.362095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.160352 (E_RNA) where: Base-Base interactions energy: -310.698 where: short stacking energy: -111.883 Base-Backbone interact. energy: -0.044 local terms energy: -122.418700 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 7.798 (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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -433.515909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.515909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.583951 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.321 local terms energy: -109.853042 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 10.068 (S_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: -605.139235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420252 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -176.341 Base-Backbone interact. energy: -0.122 local terms energy: -152.838886 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -49.218 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -598.503656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.830640 (E_RNA) where: Base-Base interactions energy: -441.899 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.240 local terms energy: -157.026274 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -555.000883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580908 (E_RNA) where: Base-Base interactions energy: -403.055 where: short stacking energy: -150.785 Base-Backbone interact. energy: 0.165 local terms energy: -153.691091 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.495 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -559.381899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.935324 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.197 local terms energy: -153.227467 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -487.314407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.314407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573964 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.063 local terms energy: -123.295623 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -451.772806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.772806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.201230 (E_RNA) where: Base-Base interactions energy: -326.921 where: short stacking energy: -126.474 Base-Backbone interact. energy: -0.307 local terms energy: -135.973540 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -504.514109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.195596 (E_RNA) where: Base-Base interactions energy: -375.622 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.121 local terms energy: -131.459091 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -450.855457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.171533 (E_RNA) where: Base-Base interactions energy: -339.788 where: short stacking energy: -130.579 Base-Backbone interact. energy: 1.115 local terms energy: -119.498359 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -450.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.826125 (E_RNA) where: Base-Base interactions energy: -331.335 where: short stacking energy: -122.941 Base-Backbone interact. energy: 0.651 local terms energy: -131.141981 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -420.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.959086 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -104.194 Base-Backbone interact. energy: 8.954 local terms energy: -123.691769 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -607.479045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554342 (E_RNA) where: Base-Base interactions energy: -443.350 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.148 local terms energy: -164.056425 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -50.434 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -595.825706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.825706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044193 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.001 local terms energy: -154.702151 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -546.431264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474573 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -142.657 Base-Backbone interact. energy: 2.097 local terms energy: -153.086617 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -36.218 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -552.744205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.507849 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.172 local terms energy: -144.338856 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -46.167 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -485.833782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.833782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337665 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -135.805 Base-Backbone interact. energy: 1.195 local terms energy: -119.203870 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -519.908538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.520145 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -148.137 Base-Backbone interact. energy: 1.653 local terms energy: -141.897291 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -431.023968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.023968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.053211 (E_RNA) where: Base-Base interactions energy: -333.685 where: short stacking energy: -126.217 Base-Backbone interact. energy: 0.408 local terms energy: -111.776326 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 14.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -455.709518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.709518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.323384 (E_RNA) where: Base-Base interactions energy: -354.223 where: short stacking energy: -128.511 Base-Backbone interact. energy: -0.645 local terms energy: -114.454973 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -454.089450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.089450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.398688 (E_RNA) where: Base-Base interactions energy: -345.528 where: short stacking energy: -127.030 Base-Backbone interact. energy: 2.728 local terms energy: -117.598255 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -429.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.257098 (E_RNA) where: Base-Base interactions energy: -315.411 where: short stacking energy: -115.660 Base-Backbone interact. energy: -1.071 local terms energy: -122.774292 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -602.494575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.494575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579093 (E_RNA) where: Base-Base interactions energy: -453.808 where: short stacking energy: -177.691 Base-Backbone interact. energy: -0.156 local terms energy: -150.856375 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -600.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661234 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.239 local terms energy: -158.135077 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.767 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -562.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822676 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -153.153 Base-Backbone interact. energy: 0.434 local terms energy: -151.064411 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -539.252261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.252261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.471801 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.217 local terms energy: -145.098248 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -524.299646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.299646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.552526 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.117 local terms energy: -144.213644 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -488.206435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289710 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.234 local terms energy: -134.986804 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -462.553873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.553873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.500195 (E_RNA) where: Base-Base interactions energy: -344.260 where: short stacking energy: -137.128 Base-Backbone interact. energy: -0.582 local terms energy: -127.658148 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -417.020959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.020959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.558847 (E_RNA) where: Base-Base interactions energy: -298.905 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.860 local terms energy: -129.793595 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -438.592770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.592770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.530735 (E_RNA) where: Base-Base interactions energy: -340.561 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.753 local terms energy: -106.216650 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 8.938 (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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -406.351532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.351532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.656389 (E_RNA) where: Base-Base interactions energy: -306.975 where: short stacking energy: -108.511 Base-Backbone interact. energy: 3.233 local terms energy: -110.915059 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 8.305 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -615.474303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.474303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.547434 (E_RNA) where: Base-Base interactions energy: -450.309 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.001 local terms energy: -165.237809 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.276 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: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -601.774723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764336 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.122 local terms energy: -163.904067 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.990 (S_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: 37 Temperature: 1.000000 Total energy: -558.629416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662282 (E_RNA) where: Base-Base interactions energy: -415.746 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.119 local terms energy: -146.796797 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -542.856351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.856351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.137900 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.576 local terms energy: -146.807694 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 4.282 (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: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -519.174655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.174655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.586508 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -140.099 Base-Backbone interact. energy: 2.867 local terms energy: -139.299804 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -472.763450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.763450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.426526 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -135.575 Base-Backbone interact. energy: 1.764 local terms energy: -118.762445 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -457.305081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.305081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099821 (E_RNA) where: Base-Base interactions energy: -344.953 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.102 local terms energy: -122.296553 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -455.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.689582 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -130.619 Base-Backbone interact. energy: 0.055 local terms energy: -124.465248 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 10.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -423.564396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.564396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.823527 (E_RNA) where: Base-Base interactions energy: -325.746 where: short stacking energy: -130.871 Base-Backbone interact. energy: 2.932 local terms energy: -114.009775 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -424.386088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.386088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.609872 (E_RNA) where: Base-Base interactions energy: -317.106 where: short stacking energy: -112.266 Base-Backbone interact. energy: 0.388 local terms energy: -113.892190 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -612.330795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.330795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387026 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.000 local terms energy: -167.080567 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -606.529896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.529896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755403 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.279 local terms energy: -160.991380 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -549.180868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.844169 (E_RNA) where: Base-Base interactions energy: -408.882 where: short stacking energy: -150.008 Base-Backbone interact. energy: 1.392 local terms energy: -146.353689 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -567.061935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080867 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.514 local terms energy: -153.799441 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -44.620 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -496.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.896685 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -133.929 Base-Backbone interact. energy: -0.312 local terms energy: -126.954793 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 5.155 (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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -522.562596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.562596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883906 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -145.885 Base-Backbone interact. energy: 3.450 local terms energy: -136.105763 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -482.688090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.384919 (E_RNA) where: Base-Base interactions energy: -355.317 where: short stacking energy: -136.048 Base-Backbone interact. energy: -1.615 local terms energy: -132.452375 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -443.258580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.258580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.666795 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -123.316 Base-Backbone interact. energy: -1.113 local terms energy: -123.621698 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 12.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -415.008482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.008482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.789544 (E_RNA) where: Base-Base interactions energy: -306.399 where: short stacking energy: -100.015 Base-Backbone interact. energy: 0.116 local terms energy: -114.506570 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -414.503442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.503442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.049659 (E_RNA) where: Base-Base interactions energy: -311.866 where: short stacking energy: -107.559 Base-Backbone interact. energy: -1.678 local terms energy: -109.505922 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 8.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -613.305834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.079210 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.002 local terms energy: -168.973258 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -605.964354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.964354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191293 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.005 local terms energy: -166.836438 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -48.814 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -566.014608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427523 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.435 local terms energy: -151.348776 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -558.426100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.479613 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.219 local terms energy: -150.429598 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -495.932497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.772656 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -138.217 Base-Backbone interact. energy: 0.668 local terms energy: -134.502543 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -524.808809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.808809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304896 (E_RNA) where: Base-Base interactions energy: -391.837 where: short stacking energy: -152.805 Base-Backbone interact. energy: 3.313 local terms energy: -141.073103 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -489.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.530031 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -134.441 Base-Backbone interact. energy: -2.271 local terms energy: -133.383949 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 8.267 (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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -457.556549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.556549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476094 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -129.197 Base-Backbone interact. energy: 1.588 local terms energy: -124.515874 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -438.010240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.010240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.839572 (E_RNA) where: Base-Base interactions energy: -339.790 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.779 local terms energy: -105.270199 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -387.347823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.347823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.321569 (E_RNA) where: Base-Base interactions energy: -297.660 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.064 local terms energy: -104.598192 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 14.974 (S_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: 40 Temperature: 0.900000 Total energy: -615.182959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.182959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.423607 (E_RNA) where: Base-Base interactions energy: -450.492 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.246 local terms energy: -164.685526 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -608.816625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.816625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.459746 (E_RNA) where: Base-Base interactions energy: -448.494 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.239 local terms energy: -161.774771 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -576.115253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332081 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.265 local terms energy: -151.530728 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.821372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.821372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264728 (E_RNA) where: Base-Base interactions energy: -396.742 where: short stacking energy: -147.574 Base-Backbone interact. energy: 0.360 local terms energy: -144.883019 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.872 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -533.060734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.060734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.726015 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.158 local terms energy: -138.546397 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -479.732819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.732819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.694588 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -140.571 Base-Backbone interact. energy: 4.646 local terms energy: -128.091207 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 12.962 (S_DIST_RNA) chem. 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: -501.546048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.546048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792722 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.699 local terms energy: -143.242241 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -466.885355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.885355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.358166 (E_RNA) where: Base-Base interactions energy: -348.529 where: short stacking energy: -126.883 Base-Backbone interact. energy: -0.560 local terms energy: -122.268353 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -426.709773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.709773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.533697 (E_RNA) where: Base-Base interactions energy: -319.505 where: short stacking energy: -126.453 Base-Backbone interact. energy: 0.216 local terms energy: -120.245016 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -412.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.345910 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -130.518 Base-Backbone interact. energy: 10.753 local terms energy: -120.557460 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 15.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.344690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.543228 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.001 local terms energy: -161.575677 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -52.061 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -603.111270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505637 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.157 local terms energy: -163.829296 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -565.829823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064411 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.373 local terms energy: -151.291709 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 3.235 (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: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -529.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.989201 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.108 local terms energy: -138.981572 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -531.586636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.586636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325551 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -145.577 Base-Backbone interact. energy: -0.198 local terms energy: -125.559160 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -505.137587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.137587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512780 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.771 local terms energy: -126.925802 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -470.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955156 (E_RNA) where: Base-Base interactions energy: -356.139 where: short stacking energy: -130.613 Base-Backbone interact. energy: 6.061 local terms energy: -129.877088 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 9.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -450.083844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.083844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.395011 (E_RNA) where: Base-Base interactions energy: -329.709 where: short stacking energy: -119.761 Base-Backbone interact. energy: 0.197 local terms energy: -127.883423 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -32.404 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -457.606276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.606276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469107 (E_RNA) where: Base-Base interactions energy: -349.682 where: short stacking energy: -129.991 Base-Backbone interact. energy: -0.627 local terms energy: -116.159922 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -395.930934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.221345 (E_RNA) where: Base-Base interactions energy: -293.220 where: short stacking energy: -99.254 Base-Backbone interact. energy: 0.177 local terms energy: -118.178079 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -616.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443631 (E_RNA) where: Base-Base interactions energy: -453.100 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.003 local terms energy: -163.340259 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.793 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -609.728342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956065 (E_RNA) where: Base-Base interactions energy: -446.467 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.003 local terms energy: -165.602065 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -581.582717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.582717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962549 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.370 local terms energy: -147.290743 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -44.959 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -545.987466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.226162 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -155.394 Base-Backbone interact. energy: 1.889 local terms energy: -147.044750 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -533.397891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.767296 (E_RNA) where: Base-Base interactions energy: -387.849 where: short stacking energy: -139.780 Base-Backbone interact. energy: 4.091 local terms energy: -151.008506 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -504.192336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.192336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.322468 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -150.106 Base-Backbone interact. energy: -1.200 local terms energy: -123.911046 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -485.893674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.964584 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -136.281 Base-Backbone interact. energy: 1.767 local terms energy: -128.387399 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -436.151462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.151462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.938195 (E_RNA) where: Base-Base interactions energy: -323.257 where: short stacking energy: -115.354 Base-Backbone interact. energy: 1.216 local terms energy: -117.896640 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -455.553486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.759223 (E_RNA) where: Base-Base interactions energy: -335.507 where: short stacking energy: -126.635 Base-Backbone interact. energy: 1.505 local terms energy: -132.757098 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 11.206 (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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -400.231372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.231372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.283973 (E_RNA) where: Base-Base interactions energy: -301.115 where: short stacking energy: -110.390 Base-Backbone interact. energy: -1.210 local terms energy: -109.959244 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 12.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -608.220482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.567539 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -173.001 Base-Backbone interact. energy: -0.043 local terms energy: -161.412836 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.346 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -607.201090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085037 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -173.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.782189 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -582.428042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.428042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.636685 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.677 local terms energy: -152.478785 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -46.624 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -534.224384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158145 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -152.290 Base-Backbone interact. energy: 1.046 local terms energy: -127.731089 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -35.758 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -525.966593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.499545 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.059 local terms energy: -137.345199 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -487.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.080857 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -134.813 Base-Backbone interact. energy: -1.558 local terms energy: -138.097127 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -478.322740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.322740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.166066 (E_RNA) where: Base-Base interactions energy: -348.277 where: short stacking energy: -128.457 Base-Backbone interact. energy: 0.897 local terms energy: -139.786344 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -468.720354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.720354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108640 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -130.444 Base-Backbone interact. energy: -1.089 local terms energy: -109.777134 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -408.647367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.647367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.119108 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -115.615 Base-Backbone interact. energy: 0.993 local terms energy: -111.614487 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -392.999638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.999638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.599020 (E_RNA) where: Base-Base interactions energy: -286.351 where: short stacking energy: -107.852 Base-Backbone interact. energy: -1.949 local terms energy: -116.299291 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -612.309126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.311177 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.004 local terms energy: -158.220272 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -605.857934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281520 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.000 local terms energy: -162.765618 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -552.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.591208 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -157.026 Base-Backbone interact. energy: -1.425 local terms energy: -138.205728 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.771668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.980431 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.364 local terms energy: -147.604754 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -512.598563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431129 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.191 local terms energy: -130.412955 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -534.099885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.885334 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.674 local terms energy: -138.763613 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -36.053 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -465.802857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459112 (E_RNA) where: Base-Base interactions energy: -349.003 where: short stacking energy: -123.853 Base-Backbone interact. energy: 0.122 local terms energy: -125.577699 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -484.367543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.218152 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -139.393 Base-Backbone interact. energy: -1.965 local terms energy: -129.073905 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 6.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -419.135559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.135559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.179603 (E_RNA) where: Base-Base interactions energy: -307.011 where: short stacking energy: -112.497 Base-Backbone interact. energy: -1.012 local terms energy: -123.156132 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -388.424432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.424432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.317442 (E_RNA) where: Base-Base interactions energy: -291.658 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.810 local terms energy: -114.422010 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 17.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -612.780508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.780508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.168903 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -176.163 Base-Backbone interact. energy: -0.002 local terms energy: -160.618060 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -556.458088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079949 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -156.787 Base-Backbone interact. energy: -1.416 local terms energy: -147.908673 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -40.838 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: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -594.477122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903251 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.002 local terms energy: -143.336062 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -574.384374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872117 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.556 local terms energy: -151.867256 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -508.576679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.576679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.506487 (E_RNA) where: Base-Base interactions energy: -380.633 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.780 local terms energy: -132.093208 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.244026 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -149.679 Base-Backbone interact. energy: 2.092 local terms energy: -124.759789 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -460.994969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.994969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681107 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -134.374 Base-Backbone interact. energy: 5.897 local terms energy: -121.308337 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -497.413057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.413057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.581478 (E_RNA) where: Base-Base interactions energy: -372.198 where: short stacking energy: -142.245 Base-Backbone interact. energy: -0.998 local terms energy: -128.384779 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 4.168 (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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -437.636685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.636685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035666 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -121.833 Base-Backbone interact. energy: 0.003 local terms energy: -112.325831 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 8.399 (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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -385.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.206728 (E_RNA) where: Base-Base interactions energy: -280.575 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.641 local terms energy: -118.991211 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 15.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -614.886349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.382630 (E_RNA) where: Base-Base interactions energy: -448.361 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.122 local terms energy: -166.899452 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -548.804305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528708 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -146.423 Base-Backbone interact. energy: -1.246 local terms energy: -146.333543 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -594.367745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676300 (E_RNA) where: Base-Base interactions energy: -436.559 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.024 local terms energy: -158.644753 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -571.270306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409619 (E_RNA) where: Base-Base interactions energy: -423.435 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.299 local terms energy: -147.676457 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -44.110 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: 46 Temperature: 1.100000 Total energy: -532.501036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.501036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.043790 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -145.518 Base-Backbone interact. energy: 6.424 local terms energy: -137.719806 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -504.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640748 (E_RNA) where: Base-Base interactions energy: -374.713 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.491 local terms energy: -133.436662 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -484.056364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.280846 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.929 local terms energy: -132.739659 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -435.957693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.957693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.666273 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -120.218 Base-Backbone interact. energy: -1.416 local terms energy: -123.026868 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -430.365366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.365366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344566 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -118.886 Base-Backbone interact. energy: 2.489 local terms energy: -106.072296 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 2.979 (S_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: 46 Temperature: 1.350000 Total energy: -411.582352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.582352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.258970 (E_RNA) where: Base-Base interactions energy: -309.232 where: short stacking energy: -115.884 Base-Backbone interact. energy: -1.068 local terms energy: -111.959791 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 10.677 (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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -606.614442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.868914 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.002 local terms energy: -161.994247 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -600.467539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843140 (E_RNA) where: Base-Base interactions energy: -447.256 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.003 local terms energy: -153.584199 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -546.937478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039491 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.114 local terms energy: -140.295029 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -39.330 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -578.186282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421099 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -160.201 Base-Backbone interact. energy: -1.369 local terms energy: -156.198042 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -530.253220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.253220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.355461 (E_RNA) where: Base-Base interactions energy: -397.236 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.648 local terms energy: -132.470819 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.797 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -498.108818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.826979 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -138.420 Base-Backbone interact. energy: 2.196 local terms energy: -130.747969 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -490.781091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.781091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.221090 (E_RNA) where: Base-Base interactions energy: -376.061 where: short stacking energy: -135.506 Base-Backbone interact. energy: 0.480 local terms energy: -121.640475 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 6.440 (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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -424.550065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.550065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.016881 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.699 local terms energy: -117.589718 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -406.988047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.988047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.457869 (E_RNA) where: Base-Base interactions energy: -301.127 where: short stacking energy: -113.504 Base-Backbone interact. energy: 2.498 local terms energy: -115.828423 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 7.470 (S_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: 47 Temperature: 1.350000 Total energy: -402.470224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.470224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.915129 (E_RNA) where: Base-Base interactions energy: -301.642 where: short stacking energy: -114.774 Base-Backbone interact. energy: -1.125 local terms energy: -118.529453 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 18.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.479697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007698 (E_RNA) where: Base-Base interactions energy: -438.964 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.008 local terms energy: -167.252265 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -616.707453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.707453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.989300 (E_RNA) where: Base-Base interactions energy: -448.500 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.289 local terms energy: -168.200332 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -50.730 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: 48 Temperature: 1.000000 Total energy: -575.972333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274665 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.337 local terms energy: -144.843470 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -43.235 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: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -537.136606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608970 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.404 local terms energy: -145.496615 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.851381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607948 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.662 local terms energy: -129.778464 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.099 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: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -477.505119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.505119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.511374 (E_RNA) where: Base-Base interactions energy: -355.428 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.981 local terms energy: -129.103143 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 8.006 (S_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: -447.154821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.154821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.315298 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -114.415 Base-Backbone interact. energy: 0.517 local terms energy: -121.501154 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -484.909934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.909934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.669623 (E_RNA) where: Base-Base interactions energy: -355.910 where: short stacking energy: -134.065 Base-Backbone interact. energy: -1.260 local terms energy: -135.498684 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -403.430508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.430508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.023322 (E_RNA) where: Base-Base interactions energy: -316.611 where: short stacking energy: -117.997 Base-Backbone interact. energy: 6.743 local terms energy: -103.278207 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -395.099226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.099226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.141593 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -112.318 Base-Backbone interact. energy: -1.083 local terms energy: -104.210576 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -606.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316123 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -173.314 Base-Backbone interact. energy: -0.019 local terms energy: -160.654686 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -585.986872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281979 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.410 local terms energy: -160.370933 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -603.591079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208393 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -174.491 Base-Backbone interact. energy: -0.123 local terms energy: -160.838562 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.931009 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -152.660 Base-Backbone interact. energy: -1.198 local terms energy: -144.029541 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 1.691 (S_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: 49 Temperature: 1.100000 Total energy: -539.046357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.046357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586189 (E_RNA) where: Base-Base interactions energy: -402.020 where: short stacking energy: -139.038 Base-Backbone interact. energy: -1.696 local terms energy: -138.870363 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.540 (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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -460.369265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.369265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.156388 (E_RNA) where: Base-Base interactions energy: -346.249 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.982 local terms energy: -123.926267 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -485.128948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.282202 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.637 local terms energy: -128.625106 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 6.153 (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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -466.173123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.173123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.423949 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.431 local terms energy: -128.002694 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -403.295657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.295657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.446386 (E_RNA) where: Base-Base interactions energy: -315.295 where: short stacking energy: -120.386 Base-Backbone interact. energy: -0.604 local terms energy: -101.375625 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 12.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -388.049171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.774338 (E_RNA) where: Base-Base interactions energy: -285.462 where: short stacking energy: -110.821 Base-Backbone interact. energy: 2.616 local terms energy: -119.928107 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 14.725 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -589.988403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.988403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126757 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.358 local terms energy: -154.742187 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -45.724 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.473937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.473937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.932632 (E_RNA) where: Base-Base interactions energy: -442.380 where: short stacking energy: -172.291 Base-Backbone interact. energy: -0.044 local terms energy: -163.036193 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -598.383410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587259 (E_RNA) where: Base-Base interactions energy: -439.010 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.000 local terms energy: -159.576980 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.560 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -544.910955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.910955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622752 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.197 local terms energy: -146.794180 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -531.245748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.944939 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -144.538 Base-Backbone interact. energy: -1.035 local terms energy: -136.777830 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -471.978201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.234959 (E_RNA) where: Base-Base interactions energy: -352.423 where: short stacking energy: -123.518 Base-Backbone interact. energy: 2.133 local terms energy: -125.944614 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -500.400061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.400061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953609 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -141.272 Base-Backbone interact. energy: 1.777 local terms energy: -128.625550 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -462.744607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.744607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.601341 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.938 local terms energy: -127.032798 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -413.755484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.755484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.151416 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -115.100 Base-Backbone interact. energy: -1.982 local terms energy: -101.001494 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -405.525489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.525489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.461058 (E_RNA) where: Base-Base interactions energy: -310.524 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.097 local terms energy: -102.839875 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.126808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.166756 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.666 local terms energy: -157.467994 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -599.090301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.090301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347042 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.123 local terms energy: -160.607639 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.257 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -602.357861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732305 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.423 local terms energy: -165.636168 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -550.846051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.846051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620024 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.106 local terms energy: -145.344661 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -538.265784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.258837 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -145.658 Base-Backbone interact. energy: -1.149 local terms energy: -141.203149 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -491.665205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284591 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -135.362 Base-Backbone interact. energy: 0.405 local terms energy: -134.254029 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -38.030 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -454.951322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.951322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.453954 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.214 local terms energy: -116.724954 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -488.130257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.130257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580083 (E_RNA) where: Base-Base interactions energy: -362.139 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.532 local terms energy: -131.094407 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -419.501194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.501194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.726791 (E_RNA) where: Base-Base interactions energy: -310.488 where: short stacking energy: -109.923 Base-Backbone interact. energy: -1.726 local terms energy: -119.005964 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 11.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -397.529766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.529766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.669446 (E_RNA) where: Base-Base interactions energy: -319.148 where: short stacking energy: -112.895 Base-Backbone interact. energy: -1.707 local terms energy: -86.814941 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.973196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.177144 (E_RNA) where: Base-Base interactions energy: -438.366 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.707 local terms energy: -157.103864 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -43.639 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -602.594764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.409438 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.072 local terms energy: -167.127652 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -601.580062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934639 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -158.963758 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.147 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: 52 Temperature: 1.050000 Total energy: -560.145526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.507934 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -157.343 Base-Backbone interact. energy: -1.636 local terms energy: -143.589837 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -531.730426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.730426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.836805 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.102 local terms energy: -143.594739 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -492.397777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.397777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667631 (E_RNA) where: Base-Base interactions energy: -372.095 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.152 local terms energy: -130.723783 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 10.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -481.070437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.070437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.399639 (E_RNA) where: Base-Base interactions energy: -354.136 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.219 local terms energy: -134.044132 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -435.269613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.269613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.901187 (E_RNA) where: Base-Base interactions energy: -314.553 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.256 local terms energy: -127.091740 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 6.632 (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: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -405.150426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.150426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.903615 (E_RNA) where: Base-Base interactions energy: -305.818 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.543 local terms energy: -109.542680 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 10.753 (S_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: 52 Temperature: 1.350000 Total energy: -407.508540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.508540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156040 (E_RNA) where: Base-Base interactions energy: -307.977 where: short stacking energy: -112.977 Base-Backbone interact. energy: 0.498 local terms energy: -113.342540 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 12.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -593.431643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.893904 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.205 local terms energy: -163.034998 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -609.982139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.982139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.227395 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.042 local terms energy: -170.267972 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -593.565644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.565644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.045573 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -165.343 Base-Backbone interact. energy: 1.127 local terms energy: -152.745242 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -529.836069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.832763 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.314 local terms energy: -144.058861 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -547.625688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811681 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.127 local terms energy: -142.053436 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -39.792 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -503.448376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.448376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.440148 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -136.618 Base-Backbone interact. energy: -0.408 local terms energy: -122.459490 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -479.515390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.515390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.002609 (E_RNA) where: Base-Base interactions energy: -350.515 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.198 local terms energy: -138.289168 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -440.370512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.228887 (E_RNA) where: Base-Base interactions energy: -333.353 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.618 local terms energy: -114.238410 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 6.858 (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: 53 Temperature: 1.300000 Total energy: -417.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.739363 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -118.847 Base-Backbone interact. energy: 8.862 local terms energy: -111.573362 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 14.274 (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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -411.692278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.692278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.571139 (E_RNA) where: Base-Base interactions energy: -308.217 where: short stacking energy: -111.625 Base-Backbone interact. energy: -0.031 local terms energy: -116.319984 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -609.239542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.239542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012652 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.012 local terms energy: -166.795238 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.130 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -591.665569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.665569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285223 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.197 local terms energy: -151.415585 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -593.911285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.911285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194589 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.029 local terms energy: -146.824785 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -541.666101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287638 (E_RNA) where: Base-Base interactions energy: -402.188 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.558 local terms energy: -139.541968 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -567.380263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835077 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.224 local terms energy: -139.077800 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -480.405411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.405411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.808050 (E_RNA) where: Base-Base interactions energy: -353.302 where: short stacking energy: -136.743 Base-Backbone interact. energy: 0.437 local terms energy: -132.942514 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -445.871972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.871972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441475 (E_RNA) where: Base-Base interactions energy: -331.036 where: short stacking energy: -123.734 Base-Backbone interact. energy: 0.853 local terms energy: -120.641854 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -467.662546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.662546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.012760 (E_RNA) where: Base-Base interactions energy: -348.299 where: short stacking energy: -133.111 Base-Backbone interact. energy: 0.134 local terms energy: -127.847832 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -407.353345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.353345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.132012 (E_RNA) where: Base-Base interactions energy: -298.777 where: short stacking energy: -117.654 Base-Backbone interact. energy: -1.290 local terms energy: -121.065297 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 13.779 (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: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -376.159474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.262216 (E_RNA) where: Base-Base interactions energy: -279.440 where: short stacking energy: -101.718 Base-Backbone interact. energy: -1.304 local terms energy: -112.517938 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 17.103 (S_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: 55 Temperature: 0.900000 Total energy: -611.223739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427699 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -170.290 Base-Backbone interact. energy: 0.700 local terms energy: -168.180532 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -50.248 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -608.031234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.031234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.547376 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.156 local terms energy: -167.401986 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -576.289494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642132 (E_RNA) where: Base-Base interactions energy: -421.719 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.366 local terms energy: -154.557285 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -560.683595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910064 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -156.340 Base-Backbone interact. energy: 0.087 local terms energy: -143.951640 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -526.025332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.025332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823221 (E_RNA) where: Base-Base interactions energy: -395.097 where: short stacking energy: -136.340 Base-Backbone interact. energy: 1.320 local terms energy: -133.046556 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -462.337310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.290493 (E_RNA) where: Base-Base interactions energy: -343.153 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.818 local terms energy: -123.319772 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 4.953 (S_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: 55 Temperature: 1.200000 Total energy: -494.979904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.979904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.019574 (E_RNA) where: Base-Base interactions energy: -373.029 where: short stacking energy: -139.579 Base-Backbone interact. energy: -0.012 local terms energy: -126.978535 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -485.190190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.190190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.426304 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.472 local terms energy: -132.372222 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 7.236 (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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -410.244244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.244244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.078389 (E_RNA) where: Base-Base interactions energy: -293.378 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.414 local terms energy: -128.286405 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 11.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -374.294592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207974 (E_RNA) where: Base-Base interactions energy: -282.400 where: short stacking energy: -105.480 Base-Backbone interact. energy: 5.770 local terms energy: -108.578099 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 10.913 (S_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: 56 Temperature: 0.900000 Total energy: -613.972787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.972787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.280635 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.157 local terms energy: -167.640800 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -606.480485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557709 (E_RNA) where: Base-Base interactions energy: -439.641 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.290 local terms energy: -166.626688 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -567.381688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823225 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -157.255 Base-Backbone interact. energy: 0.822 local terms energy: -149.252618 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -577.343641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.864287 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.283 local terms energy: -141.491879 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -523.077758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973573 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -148.088 Base-Backbone interact. energy: -1.931 local terms energy: -136.698508 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -459.448756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.448756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.381154 (E_RNA) where: Base-Base interactions energy: -335.068 where: short stacking energy: -125.934 Base-Backbone interact. energy: -1.392 local terms energy: -128.920900 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -502.748485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410027 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.102 local terms energy: -134.365200 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -478.561239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.561239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356953 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -140.953 Base-Backbone interact. energy: -0.001 local terms energy: -117.380331 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -398.418117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.418117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.005101 (E_RNA) where: Base-Base interactions energy: -306.148 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.721 local terms energy: -101.136055 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -417.776206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.776206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.796052 (E_RNA) where: Base-Base interactions energy: -301.652 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.782 local terms energy: -126.361365 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -615.019803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.019803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.203145 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.001 local terms energy: -170.446370 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.239 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -606.747316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851087 (E_RNA) where: Base-Base interactions energy: -443.144 where: short stacking energy: -173.639 Base-Backbone interact. energy: -0.575 local terms energy: -163.132819 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -568.886406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010893 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.601 local terms energy: -153.018298 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -575.228445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.330225 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.067 local terms energy: -155.355310 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -45.022 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: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -533.429020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.421243 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -145.052 Base-Backbone interact. energy: 0.130 local terms energy: -146.216815 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -500.117721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.986582 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -146.123 Base-Backbone interact. energy: -0.747 local terms energy: -119.288932 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -450.477878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.477878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.645463 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -126.839 Base-Backbone interact. energy: -1.336 local terms energy: -119.621575 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -493.835738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.835738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.192456 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.477 local terms energy: -132.149203 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -368.684879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.684879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752278 (E_RNA) where: Base-Base interactions energy: -275.426 where: short stacking energy: -88.671 Base-Backbone interact. energy: 0.556 local terms energy: -106.882193 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -16.877 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -424.015286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.015286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.060804 (E_RNA) where: Base-Base interactions energy: -318.121 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.094 local terms energy: -116.845994 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -610.466393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.466393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598828 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.000 local terms energy: -167.195103 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -606.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270180 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.082 local terms energy: -167.087489 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -563.151095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483979 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -152.756 Base-Backbone interact. energy: -0.145 local terms energy: -146.584856 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.548160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761361 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.351 local terms energy: -152.107033 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -41.411 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: 58 Temperature: 1.100000 Total energy: -544.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.747972 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.771 local terms energy: -148.194056 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -38.911 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -495.968942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.968942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.370791 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.042 local terms energy: -124.197417 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -487.976442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.976442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623066 (E_RNA) where: Base-Base interactions energy: -365.725 where: short stacking energy: -143.456 Base-Backbone interact. energy: -0.505 local terms energy: -127.393542 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -444.181926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.181926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.390548 (E_RNA) where: Base-Base interactions energy: -330.193 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.263 local terms energy: -121.935134 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 8.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -419.202978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.202978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.313044 (E_RNA) where: Base-Base interactions energy: -304.365 where: short stacking energy: -102.346 Base-Backbone interact. energy: 1.118 local terms energy: -124.065914 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -346.279938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.279938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.279209 (E_RNA) where: Base-Base interactions energy: -248.264 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.452 local terms energy: -109.562925 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 11.999 (S_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: 59 Temperature: 0.900000 Total energy: -611.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.235888 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.001 local terms energy: -171.714505 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -614.593466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.593466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.667538 (E_RNA) where: Base-Base interactions energy: -444.713 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.003 local terms energy: -169.951812 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -564.428024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927353 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -155.493 Base-Backbone interact. energy: 0.803 local terms energy: -151.121174 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -579.180185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475430 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -157.051 Base-Backbone interact. energy: 0.288 local terms energy: -154.490320 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -529.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.140232 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -139.932 Base-Backbone interact. energy: 0.655 local terms energy: -133.376738 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -510.022419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.987735 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -136.989 Base-Backbone interact. energy: 1.020 local terms energy: -131.656651 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -513.892335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.543829 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.236 local terms energy: -124.630980 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -438.715033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.715033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.898483 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -119.575 Base-Backbone interact. energy: 2.928 local terms energy: -116.141447 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -416.060045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.060045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.351687 (E_RNA) where: Base-Base interactions energy: -305.681 where: short stacking energy: -117.543 Base-Backbone interact. energy: -1.903 local terms energy: -125.767708 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 17.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -357.625055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.625055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.560336 (E_RNA) where: Base-Base interactions energy: -277.370 where: short stacking energy: -99.037 Base-Backbone interact. energy: -0.343 local terms energy: -84.847831 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -611.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.332828 (E_RNA) where: Base-Base interactions energy: -452.192 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.283 local terms energy: -159.857483 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -604.471450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.471450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.693139 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.156 local terms energy: -166.265928 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -584.290814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819125 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.100 local terms energy: -148.391468 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -549.815350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760299 (E_RNA) where: Base-Base interactions energy: -411.556 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.434 local terms energy: -138.770522 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.038 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: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -526.693084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485962 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -140.623 Base-Backbone interact. energy: -1.021 local terms energy: -138.633657 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -498.935704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.935704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.411532 (E_RNA) where: Base-Base interactions energy: -389.037 where: short stacking energy: -140.664 Base-Backbone interact. energy: 1.240 local terms energy: -113.614451 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -512.601992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.601992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738452 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -143.809 Base-Backbone interact. energy: 1.045 local terms energy: -135.213277 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -415.175788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.121817 (E_RNA) where: Base-Base interactions energy: -307.451 where: short stacking energy: -118.041 Base-Backbone interact. energy: 0.731 local terms energy: -117.660630 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -412.057513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.057513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.589069 (E_RNA) where: Base-Base interactions energy: -321.440 where: short stacking energy: -109.546 Base-Backbone interact. energy: -1.904 local terms energy: -101.245461 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 12.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -338.068707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.068707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.538940 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -84.490 Base-Backbone interact. energy: -1.226 local terms energy: -105.520650 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -612.998300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.998300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.239749 (E_RNA) where: Base-Base interactions energy: -449.080 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.274 local terms energy: -163.885891 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -598.536531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.739417 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.100 local terms energy: -154.873713 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -597.736422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.736422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.951505 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -154.850215 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -548.069023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287267 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -150.761 Base-Backbone interact. energy: 2.416 local terms energy: -150.989228 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -544.121581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.121581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.232268 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -146.311 Base-Backbone interact. energy: 1.403 local terms energy: -132.303083 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -37.021 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: 61 Temperature: 1.150000 Total energy: -503.144717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.144717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595825 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.044 local terms energy: -133.207165 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -481.972221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.972221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302994 (E_RNA) where: Base-Base interactions energy: -354.747 where: short stacking energy: -132.228 Base-Backbone interact. energy: 5.721 local terms energy: -135.276965 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 2.331 (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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -426.361791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.361791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.574084 (E_RNA) where: Base-Base interactions energy: -322.661 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.435 local terms energy: -114.477384 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 11.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -427.185464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.185464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.677875 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.165 local terms energy: -122.435336 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -342.323803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.323803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.955139 (E_RNA) where: Base-Base interactions energy: -248.877 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.970 local terms energy: -110.107455 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 17.631 (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: 62 Temperature: 0.900000 Total energy: -609.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751540 (E_RNA) where: Base-Base interactions energy: -445.726 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.000 local terms energy: -164.293201 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -587.406941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685619 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.379 local terms energy: -158.346993 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -599.573678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.573678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.926414 (E_RNA) where: Base-Base interactions energy: -443.807 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.000 local terms energy: -156.119372 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -556.035294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244495 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.465 local terms energy: -148.196411 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -547.214130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.214130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.837092 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -148.959 Base-Backbone interact. energy: 0.355 local terms energy: -145.575647 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -38.378 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -508.985220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.985220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986876 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -136.204 Base-Backbone interact. energy: 0.249 local terms energy: -135.654211 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -483.314191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.314191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582121 (E_RNA) where: Base-Base interactions energy: -358.384 where: short stacking energy: -135.842 Base-Backbone interact. energy: 1.738 local terms energy: -135.935779 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -410.560548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.560548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.801928 (E_RNA) where: Base-Base interactions energy: -313.913 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.957 local terms energy: -108.931660 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 13.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -435.746280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.409462 (E_RNA) where: Base-Base interactions energy: -331.068 where: short stacking energy: -113.998 Base-Backbone interact. energy: 2.547 local terms energy: -112.888352 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -343.558312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.558312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.254706 (E_RNA) where: Base-Base interactions energy: -264.970 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.592 local terms energy: -97.692189 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -612.219068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.219068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506762 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.000 local terms energy: -171.444042 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -52.305 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: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -603.287211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974742 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -162.993756 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -575.097116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473486 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.202 local terms energy: -146.004068 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -560.291527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.291527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077053 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -147.824 Base-Backbone interact. energy: 0.048 local terms energy: -144.976195 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -541.909662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.186416 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.953 local terms energy: -136.247562 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -514.499213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.499213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225127 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.187 local terms energy: -124.275959 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -479.794372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.794372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.560078 (E_RNA) where: Base-Base interactions energy: -360.289 where: short stacking energy: -132.535 Base-Backbone interact. energy: 0.737 local terms energy: -124.008031 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -445.286618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.286618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744660 (E_RNA) where: Base-Base interactions energy: -348.583 where: short stacking energy: -120.451 Base-Backbone interact. energy: 1.193 local terms energy: -105.355386 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -424.066781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.066781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.290365 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -123.394 Base-Backbone interact. energy: 1.288 local terms energy: -101.866006 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -345.097588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.097588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.078789 (E_RNA) where: Base-Base interactions energy: -273.207 where: short stacking energy: -101.753 Base-Backbone interact. energy: 1.987 local terms energy: -95.858460 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 21.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -610.990751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094717 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -175.843 Base-Backbone interact. energy: -0.000 local terms energy: -161.917845 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.034 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -610.603328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910102 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.005 local terms energy: -167.296606 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -573.247411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.247411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.713006 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.126 local terms energy: -146.463612 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -549.519843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.519843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550990 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -144.109 Base-Backbone interact. energy: 3.838 local terms energy: -147.890367 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -531.865279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407005 (E_RNA) where: Base-Base interactions energy: -395.577 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.638 local terms energy: -138.191909 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -524.932015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.932015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.402685 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.043 local terms energy: -131.429308 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 1.471 (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: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -480.780508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.511561 (E_RNA) where: Base-Base interactions energy: -359.252 where: short stacking energy: -123.429 Base-Backbone interact. energy: 1.111 local terms energy: -125.370436 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -457.674201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.674201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466066 (E_RNA) where: Base-Base interactions energy: -343.118 where: short stacking energy: -127.395 Base-Backbone interact. energy: 0.751 local terms energy: -124.111164 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -449.904228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.904228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.748979 (E_RNA) where: Base-Base interactions energy: -339.106 where: short stacking energy: -122.152 Base-Backbone interact. energy: -1.078 local terms energy: -116.344320 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -329.839502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.839502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.154358 (E_RNA) where: Base-Base interactions energy: -256.403 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.316 local terms energy: -89.435320 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 16.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -603.494591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.494591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718511 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.000 local terms energy: -160.860771 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.885 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: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -604.284743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871494 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.003 local terms energy: -160.714640 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -586.183936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612109 (E_RNA) where: Base-Base interactions energy: -433.206 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.172 local terms energy: -153.234247 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -44.852 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -540.588338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657086 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.888 local terms energy: -142.775702 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -546.864955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281710 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.341 local terms energy: -132.308461 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -512.124658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.124658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038780 (E_RNA) where: Base-Base interactions energy: -381.503 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.148 local terms energy: -133.388236 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -477.827104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.888229 (E_RNA) where: Base-Base interactions energy: -351.846 where: short stacking energy: -115.212 Base-Backbone interact. energy: 0.167 local terms energy: -130.209718 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -475.752891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.752891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.457027 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.794 local terms energy: -118.626810 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -38.905 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -417.792857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.792857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.084526 (E_RNA) where: Base-Base interactions energy: -323.869 where: short stacking energy: -117.037 Base-Backbone interact. energy: 0.053 local terms energy: -109.268751 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -337.839252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.839252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987419 (E_RNA) where: Base-Base interactions energy: -259.523 where: short stacking energy: -94.198 Base-Backbone interact. energy: 4.175 local terms energy: -100.639021 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 18.148 (S_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: 66 Temperature: 0.900000 Total energy: -611.170972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.170972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.488066 (E_RNA) where: Base-Base interactions energy: -447.332 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.041 local terms energy: -164.115020 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -52.162 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -599.328986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.562824 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.005 local terms energy: -163.471520 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.413 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -550.944240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.944240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888318 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.830 local terms energy: -150.957812 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -582.425107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597528 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.724 local terms energy: -156.376391 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -527.220360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102078 (E_RNA) where: Base-Base interactions energy: -385.218 where: short stacking energy: -140.821 Base-Backbone interact. energy: 1.795 local terms energy: -145.679120 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.549 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -525.077867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.077867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.181869 (E_RNA) where: Base-Base interactions energy: -396.310 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.679 local terms energy: -131.193575 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -479.489164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.489164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.903445 (E_RNA) where: Base-Base interactions energy: -347.866 where: short stacking energy: -123.609 Base-Backbone interact. energy: -0.098 local terms energy: -134.939983 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -469.391885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.522907 (E_RNA) where: Base-Base interactions energy: -359.019 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.041 local terms energy: -120.462510 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -430.274565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.274565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.167441 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -118.897 Base-Backbone interact. energy: 0.156 local terms energy: -117.773058 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -323.446426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.903554 (E_RNA) where: Base-Base interactions energy: -239.268 where: short stacking energy: -93.284 Base-Backbone interact. energy: 1.251 local terms energy: -107.885853 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 22.457 (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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -617.031029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.031029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.227977 (E_RNA) where: Base-Base interactions energy: -450.575 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.001 local terms energy: -166.652126 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.356 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -598.887939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.887939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.228948 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.038 local terms energy: -158.427801 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -553.059782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867339 (E_RNA) where: Base-Base interactions energy: -413.310 where: short stacking energy: -150.060 Base-Backbone interact. energy: -1.815 local terms energy: -141.742354 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: 3.808 (S_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: -573.734706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.993396 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.578 local terms energy: -147.135983 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -521.739937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.855134 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -149.341 Base-Backbone interact. energy: 0.235 local terms energy: -123.407368 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -522.760468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973315 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -140.459 Base-Backbone interact. energy: 0.314 local terms energy: -137.936007 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -36.192 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -480.328585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.328585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.137327 (E_RNA) where: Base-Base interactions energy: -361.039 where: short stacking energy: -124.896 Base-Backbone interact. energy: -0.199 local terms energy: -124.899539 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 5.809 (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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -428.236996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.236996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.181927 (E_RNA) where: Base-Base interactions energy: -332.441 where: short stacking energy: -122.324 Base-Backbone interact. energy: 0.860 local terms energy: -102.601268 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 5.945 (S_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: 67 Temperature: 1.300000 Total energy: -466.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.440660 (E_RNA) where: Base-Base interactions energy: -361.096 where: short stacking energy: -136.272 Base-Backbone interact. energy: -1.179 local terms energy: -112.166301 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -339.941231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.941231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.485291 (E_RNA) where: Base-Base interactions energy: -274.159 where: short stacking energy: -96.674 Base-Backbone interact. energy: 5.098 local terms energy: -91.424023 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 20.544 (S_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: 68 Temperature: 0.900000 Total energy: -613.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108099 (E_RNA) where: Base-Base interactions energy: -449.750 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.006 local terms energy: -164.352791 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -612.284511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388153 (E_RNA) where: Base-Base interactions energy: -454.037 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.159 local terms energy: -158.192462 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -580.925036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.925036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717968 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.289 local terms energy: -150.046825 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.183 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -555.571792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.571792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081449 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -152.994 Base-Backbone interact. energy: 0.702 local terms energy: -145.729118 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.003 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -533.703398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.703398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065573 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -152.051 Base-Backbone interact. energy: 4.014 local terms energy: -133.282815 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -515.569452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.569452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737070 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -141.506 Base-Backbone interact. energy: 0.017 local terms energy: -130.073632 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -476.806914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.806914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.350848 (E_RNA) where: Base-Base interactions energy: -350.131 where: short stacking energy: -126.384 Base-Backbone interact. energy: 0.705 local terms energy: -129.925085 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.000662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.000662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.727448 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -122.512 Base-Backbone interact. energy: 0.128 local terms energy: -127.556049 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -450.665615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.665615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.553908 (E_RNA) where: Base-Base interactions energy: -334.757 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.532 local terms energy: -125.909727 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -312.006847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.006847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.548601 (E_RNA) where: Base-Base interactions energy: -224.667 where: short stacking energy: -84.418 Base-Backbone interact. energy: 2.785 local terms energy: -104.666522 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -18.846 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -615.422858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.422858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.506218 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.002 local terms energy: -167.443079 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -608.354913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.636305 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.162 local terms energy: -162.543236 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -590.844378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.844378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090552 (E_RNA) where: Base-Base interactions energy: -433.770 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.278 local terms energy: -157.042152 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -44.539 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -540.596591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.596591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985438 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -145.627 Base-Backbone interact. energy: 1.092 local terms energy: -149.283705 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -549.549312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388315 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.692 local terms energy: -146.836079 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -38.225 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -524.652538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.652538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.434801 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.305 local terms energy: -131.497142 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -473.628237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.497993 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.564 local terms energy: -118.766705 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -515.143396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.143396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.963690 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -145.835 Base-Backbone interact. energy: 0.062 local terms energy: -129.422783 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -38.198 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -459.720842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.720842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.238196 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -128.641 Base-Backbone interact. energy: -1.194 local terms energy: -118.205424 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -33.677 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -359.626413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.626413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395646 (E_RNA) where: Base-Base interactions energy: -259.122 where: short stacking energy: -86.059 Base-Backbone interact. energy: 1.187 local terms energy: -110.460161 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 8.769 (S_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: 70 Temperature: 0.900000 Total energy: -617.630479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.630479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.794541 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.001 local terms energy: -172.610404 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -615.721981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.721981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.773743 (E_RNA) where: Base-Base interactions energy: -452.936 where: short stacking energy: -177.090 Base-Backbone interact. energy: -0.242 local terms energy: -162.596184 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -579.262318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436636 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -155.323 Base-Backbone interact. energy: -0.252 local terms energy: -152.506734 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -549.878767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.710665 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -148.953 Base-Backbone interact. energy: 0.846 local terms energy: -146.186919 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -523.376241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.376241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.601572 (E_RNA) where: Base-Base interactions energy: -391.650 where: short stacking energy: -146.424 Base-Backbone interact. energy: 0.176 local terms energy: -133.128156 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -37.285 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -526.308549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.308549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202902 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -147.326 Base-Backbone interact. energy: 0.874 local terms energy: -138.988384 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -36.096 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -516.121696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951512 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.470 local terms energy: -134.785627 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -471.203826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.203826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503135 (E_RNA) where: Base-Base interactions energy: -344.270 where: short stacking energy: -127.013 Base-Backbone interact. energy: 0.950 local terms energy: -136.182509 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 8.299 (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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -430.722298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.722298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543858 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.505 local terms energy: -121.961798 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -362.663469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.663469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913359 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -97.213 Base-Backbone interact. energy: -2.039 local terms energy: -99.127412 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.654501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.654501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.780642 (E_RNA) where: Base-Base interactions energy: -451.026 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -163.753695 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -609.303427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.303427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.740041 (E_RNA) where: Base-Base interactions energy: -448.441 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.044 local terms energy: -161.254718 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -52.141 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -584.300186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361450 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.325 local terms energy: -151.024799 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -550.127302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.127302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.639776 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.103 local terms energy: -140.538879 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.612 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -535.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.388318 (E_RNA) where: Base-Base interactions energy: -394.099 where: short stacking energy: -141.593 Base-Backbone interact. energy: 0.179 local terms energy: -142.467433 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -40.690 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -532.794981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.794981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.267605 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -144.623 Base-Backbone interact. energy: 3.084 local terms energy: -136.416245 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -512.946735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.946735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.200759 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -147.056 Base-Backbone interact. energy: 1.803 local terms energy: -126.285584 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -438.574074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.574074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.213662 (E_RNA) where: Base-Base interactions energy: -334.553 where: short stacking energy: -129.223 Base-Backbone interact. energy: 0.779 local terms energy: -111.441261 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 6.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -466.682473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.682473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.816482 (E_RNA) where: Base-Base interactions energy: -351.248 where: short stacking energy: -122.346 Base-Backbone interact. energy: 0.450 local terms energy: -117.018646 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -388.977501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.854020 (E_RNA) where: Base-Base interactions energy: -305.463 where: short stacking energy: -121.429 Base-Backbone interact. energy: 5.151 local terms energy: -114.542774 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 25.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -613.894082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.993135 (E_RNA) where: Base-Base interactions energy: -451.323 where: short stacking energy: -178.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.669417 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.541 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -601.642562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598417 (E_RNA) where: Base-Base interactions energy: -436.946 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.029 local terms energy: -165.623485 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.912 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -550.247695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.084732 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -149.874 Base-Backbone interact. energy: 0.260 local terms energy: -142.689511 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -37.244 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: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -573.352554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663183 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.318 local terms energy: -149.923303 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.144464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525296 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -155.218 Base-Backbone interact. energy: 1.447 local terms energy: -151.349908 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -41.313 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -520.502149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.502149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.121387 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -138.912 Base-Backbone interact. energy: 0.386 local terms energy: -143.482556 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -537.924012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.924012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.752176 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.349 local terms energy: -139.185880 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -444.596462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.596462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997044 (E_RNA) where: Base-Base interactions energy: -333.987 where: short stacking energy: -127.165 Base-Backbone interact. energy: -1.457 local terms energy: -119.553052 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -459.521908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.521908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.311055 (E_RNA) where: Base-Base interactions energy: -344.269 where: short stacking energy: -125.341 Base-Backbone interact. energy: 0.316 local terms energy: -119.358338 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -387.960363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.130065 (E_RNA) where: Base-Base interactions energy: -293.111 where: short stacking energy: -102.852 Base-Backbone interact. energy: 0.049 local terms energy: -106.068012 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 11.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -621.709425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.709425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.994562 (E_RNA) where: Base-Base interactions energy: -456.099 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.290 local terms energy: -165.605395 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -51.341 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -603.715733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.715733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.950347 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.002 local terms energy: -167.227452 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -565.365084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170994 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.736 local terms energy: -156.751432 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -554.650770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229752 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.512 local terms energy: -146.779300 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.170254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082221 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.406 local terms energy: -149.750840 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -45.365 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -539.262452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267680 (E_RNA) where: Base-Base interactions energy: -397.190 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.748 local terms energy: -145.329719 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -508.257424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.257424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.774712 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.004 local terms energy: -128.554581 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -464.794992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.794992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.945348 (E_RNA) where: Base-Base interactions energy: -362.496 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.186 local terms energy: -109.263432 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -438.006514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.315977 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -129.063 Base-Backbone interact. energy: -0.240 local terms energy: -117.738539 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -391.962753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.962753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.528024 (E_RNA) where: Base-Base interactions energy: -303.329 where: short stacking energy: -102.349 Base-Backbone interact. energy: -1.026 local terms energy: -100.172921 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 12.565 (S_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: 74 Temperature: 0.900000 Total energy: -617.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.240731 (E_RNA) where: Base-Base interactions energy: -454.403 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.002 local terms energy: -162.835073 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.365 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -599.051950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.051950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.635636 (E_RNA) where: Base-Base interactions energy: -433.505 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.166 local terms energy: -165.964246 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -563.547288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004391 (E_RNA) where: Base-Base interactions energy: -428.590 where: short stacking energy: -159.309 Base-Backbone interact. energy: 3.788 local terms energy: -139.202525 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -37.857 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -543.149919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745642 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.815 local terms energy: -135.812414 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -570.928444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.928444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386367 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.241 local terms energy: -152.239254 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.458 (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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -534.279031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.279031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110327 (E_RNA) where: Base-Base interactions energy: -380.213 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.036 local terms energy: -156.861392 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.835241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.966841 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.510 local terms energy: -128.128278 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.132 (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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -467.504038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.841032 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -133.934 Base-Backbone interact. energy: 3.670 local terms energy: -123.212200 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -434.951246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.951246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.789363 (E_RNA) where: Base-Base interactions energy: -326.352 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.505 local terms energy: -115.932633 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 7.838 (S_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: 74 Temperature: 1.350000 Total energy: -379.937234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.937234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.487604 (E_RNA) where: Base-Base interactions energy: -293.230 where: short stacking energy: -92.134 Base-Backbone interact. energy: 3.096 local terms energy: -96.353093 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 6.550 (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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -608.002093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350146 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.002 local terms energy: -166.656070 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.027 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -596.779200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670759 (E_RNA) where: Base-Base interactions energy: -437.240 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.011 local terms energy: -160.420254 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -551.725371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101090 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -154.752 Base-Backbone interact. energy: 0.373 local terms energy: -138.964250 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -575.694840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862485 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.367 local terms energy: -149.129248 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -531.737504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341724 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -140.965 Base-Backbone interact. energy: -1.243 local terms energy: -148.862276 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 3.604 (S_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: 75 Temperature: 1.150000 Total energy: -540.063551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.398868 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -152.112 Base-Backbone interact. energy: 0.080 local terms energy: -137.419760 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.610 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -504.883147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.883147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.535812 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.161 local terms energy: -133.303937 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -459.216226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.216226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.796559 (E_RNA) where: Base-Base interactions energy: -343.014 where: short stacking energy: -114.973 Base-Backbone interact. energy: 1.470 local terms energy: -120.251833 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -444.882407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.882407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.848648 (E_RNA) where: Base-Base interactions energy: -330.306 where: short stacking energy: -129.271 Base-Backbone interact. energy: -1.399 local terms energy: -120.143453 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -404.466197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.774663 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -111.642 Base-Backbone interact. energy: 0.239 local terms energy: -108.070637 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.505896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550038 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.004 local terms energy: -159.057174 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.866547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.008107 (E_RNA) where: Base-Base interactions energy: -448.883 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.001 local terms energy: -160.124608 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.102 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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -573.777545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.777545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180491 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -160.243 Base-Backbone interact. energy: -1.183 local terms energy: -144.135981 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -555.732870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645943 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -150.872 Base-Backbone interact. energy: 1.270 local terms energy: -136.456320 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -540.566731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.369902 (E_RNA) where: Base-Base interactions energy: -396.307 where: short stacking energy: -147.957 Base-Backbone interact. energy: 1.735 local terms energy: -146.798557 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -39.770 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -530.614842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.614842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.997075 (E_RNA) where: Base-Base interactions energy: -390.205 where: short stacking energy: -148.235 Base-Backbone interact. energy: 2.008 local terms energy: -143.799608 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 1.382 (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: 76 Temperature: 1.200000 Total energy: -530.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321968 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.313 local terms energy: -133.016006 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -469.004113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.004113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.170715 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -129.852 Base-Backbone interact. energy: 0.556 local terms energy: -121.403221 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -442.466880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.466880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.279806 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -123.752 Base-Backbone interact. energy: -2.006 local terms energy: -113.266790 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -411.300850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.300850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.464817 (E_RNA) where: Base-Base interactions energy: -299.193 where: short stacking energy: -114.443 Base-Backbone interact. energy: 0.424 local terms energy: -118.695072 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 6.164 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.021817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.021817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.561701 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.292 local terms energy: -159.241808 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.342 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -584.561056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892489 (E_RNA) where: Base-Base interactions energy: -423.974 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.512 local terms energy: -160.406510 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -597.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542765 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.004 local terms energy: -171.083546 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -538.605005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968372 (E_RNA) where: Base-Base interactions energy: -401.329 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.329 local terms energy: -137.309813 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -526.509027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.509027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983455 (E_RNA) where: Base-Base interactions energy: -393.209 where: short stacking energy: -137.318 Base-Backbone interact. energy: 2.169 local terms energy: -135.943700 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -531.513285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.513285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.140260 (E_RNA) where: Base-Base interactions energy: -399.046 where: short stacking energy: -148.196 Base-Backbone interact. energy: 4.134 local terms energy: -138.564980 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -526.898958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773837 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -142.042 Base-Backbone interact. energy: 0.964 local terms energy: -127.062131 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -449.605745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.605745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.642609 (E_RNA) where: Base-Base interactions energy: -342.720 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.826 local terms energy: -112.796332 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -419.164290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.164290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.298573 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -123.207 Base-Backbone interact. energy: 1.943 local terms energy: -112.916287 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -443.772642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.772642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.432532 (E_RNA) where: Base-Base interactions energy: -348.320 where: short stacking energy: -130.636 Base-Backbone interact. energy: 0.144 local terms energy: -103.256745 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -612.642419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.033315 (E_RNA) where: Base-Base interactions energy: -443.217 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.587 local terms energy: -169.229419 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -587.957116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.957116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482582 (E_RNA) where: Base-Base interactions energy: -426.198 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.426 local terms energy: -161.858734 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -44.447 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -600.192564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298740 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.239 local terms energy: -146.630246 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -52.047 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: 78 Temperature: 1.050000 Total energy: -562.505787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.505787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105203 (E_RNA) where: Base-Base interactions energy: -421.919 where: short stacking energy: -159.214 Base-Backbone interact. energy: -1.762 local terms energy: -139.424814 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -41.064 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: 78 Temperature: 1.100000 Total energy: -539.021471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.021471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157003 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -151.785 Base-Backbone interact. energy: 1.921 local terms energy: -145.318567 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 1.136 (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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.945465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.689284 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -134.574 Base-Backbone interact. energy: 1.681 local terms energy: -138.567738 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -533.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515362 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -141.480 Base-Backbone interact. energy: -1.009 local terms energy: -124.289899 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -40.223 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -463.154669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.154669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.247230 (E_RNA) where: Base-Base interactions energy: -352.180 where: short stacking energy: -134.888 Base-Backbone interact. energy: -0.307 local terms energy: -118.760585 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -445.340323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.342112 (E_RNA) where: Base-Base interactions energy: -331.651 where: short stacking energy: -124.426 Base-Backbone interact. energy: 2.133 local terms energy: -124.824639 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 9.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -411.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.356670 (E_RNA) where: Base-Base interactions energy: -312.169 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.561 local terms energy: -107.626494 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -610.462927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.462927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.745291 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.001 local terms energy: -170.454966 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -603.043715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.277153 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.003 local terms energy: -159.176007 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -586.655479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171726 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.435 local terms energy: -159.464152 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -554.634330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.634330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844003 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.912 local terms energy: -147.414125 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -547.024002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.744801 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.304 local terms energy: -138.275456 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -520.787262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.878348 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.246 local terms energy: -126.665501 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.296783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.101891 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -136.342 Base-Backbone interact. energy: 0.517 local terms energy: -134.005389 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -35.979 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -490.270133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.270133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.722949 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.369 local terms energy: -129.374616 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 4.453 (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: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -439.794804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.794804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.328657 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.209 local terms energy: -110.400812 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 4.534 (S_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: 79 Temperature: 1.350000 Total energy: -409.169998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.169998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.246646 (E_RNA) where: Base-Base interactions energy: -311.733 where: short stacking energy: -126.159 Base-Backbone interact. energy: -0.530 local terms energy: -111.983947 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 15.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -612.065207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.065207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.288562 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -177.728 Base-Backbone interact. energy: -0.004 local terms energy: -162.881062 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -607.291835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821832 (E_RNA) where: Base-Base interactions energy: -446.629 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -161.192077 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -557.271088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291387 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.043 local terms energy: -151.984917 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 5.020 (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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -572.786097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561058 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.304 local terms energy: -149.069538 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -540.425234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.425234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.518868 (E_RNA) where: Base-Base interactions energy: -392.242 where: short stacking energy: -142.274 Base-Backbone interact. energy: 1.125 local terms energy: -150.402161 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -541.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924577 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.680 local terms energy: -145.688304 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -512.977328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.977328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.477162 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.582 local terms energy: -137.839285 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -532.220462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.220462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408012 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.889 local terms energy: -131.527609 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -442.342929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.342929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.227186 (E_RNA) where: Base-Base interactions energy: -327.964 where: short stacking energy: -122.573 Base-Backbone interact. energy: 3.707 local terms energy: -120.970326 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -413.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.250245 (E_RNA) where: Base-Base interactions energy: -302.125 where: short stacking energy: -109.018 Base-Backbone interact. energy: -1.137 local terms energy: -117.989112 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -605.568500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689868 (E_RNA) where: Base-Base interactions energy: -450.282 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.001 local terms energy: -155.407472 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.331475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576990 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.001 local terms energy: -168.068604 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.681 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -551.940112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.940112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458896 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -148.530 Base-Backbone interact. energy: -0.223 local terms energy: -144.430700 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -572.475829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985285 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.407 local terms energy: -154.434415 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -556.484527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.954094 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -153.397 Base-Backbone interact. energy: 2.532 local terms energy: -146.615937 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -39.536 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -526.441211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.441211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.825304 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -143.866 Base-Backbone interact. energy: 2.430 local terms energy: -136.974651 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -38.967 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -506.435134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.435134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075336 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -144.862 Base-Backbone interact. energy: 2.134 local terms energy: -123.014556 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -518.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.189349 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -142.892 Base-Backbone interact. energy: 1.377 local terms energy: -137.451916 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -448.968473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.968473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.431505 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.362 local terms energy: -109.418341 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -398.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.454933 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.105 local terms energy: -101.345441 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 13.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -616.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.554945 (E_RNA) where: Base-Base interactions energy: -453.817 where: short stacking energy: -174.582 Base-Backbone interact. energy: 0.649 local terms energy: -163.386850 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.700 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.071941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.071941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210314 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.156 local terms energy: -169.621351 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -47.490 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: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -581.287457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505036 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.441 local terms energy: -150.110666 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -541.296708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453157 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -148.953 Base-Backbone interact. energy: 1.219 local terms energy: -144.959739 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -537.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.705550 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -148.120 Base-Backbone interact. energy: 0.732 local terms energy: -149.073917 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -531.721008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.721008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232025 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -144.409 Base-Backbone interact. energy: 1.246 local terms energy: -136.860382 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -530.465672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.868163 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -155.164 Base-Backbone interact. energy: 3.271 local terms energy: -127.455399 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -502.181239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.181239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703290 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.034 local terms energy: -126.862139 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -36.608 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -407.879101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.879101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.712076 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -115.650 Base-Backbone interact. energy: 3.085 local terms energy: -96.062544 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -1.989 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 9.833 (S_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: 82 Temperature: 1.350000 Total energy: -445.013827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.013827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.609676 (E_RNA) where: Base-Base interactions energy: -343.638 where: short stacking energy: -123.432 Base-Backbone interact. energy: 4.777 local terms energy: -113.598494 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -611.565855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.565855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.822233 (E_RNA) where: Base-Base interactions energy: -452.501 where: short stacking energy: -176.246 Base-Backbone interact. energy: -0.000 local terms energy: -159.320799 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.417 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.300954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.300954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659590 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.077 local terms energy: -164.942747 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -577.593632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.593632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911403 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -153.886 Base-Backbone interact. energy: -1.028 local terms energy: -158.115124 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -547.840801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965782 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.126 local terms energy: -137.018576 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -38.322 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: 83 Temperature: 1.100000 Total energy: -543.878154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338489 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.903 local terms energy: -141.901372 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -36.393 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -518.621683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.621683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150578 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -142.243 Base-Backbone interact. energy: 1.717 local terms energy: -130.865938 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -532.505994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.086144 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.192 local terms energy: -128.807256 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -39.530 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -492.991694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.531810 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.693 local terms energy: -121.669058 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -393.577427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.577427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.564485 (E_RNA) where: Base-Base interactions energy: -298.125 where: short stacking energy: -117.933 Base-Backbone interact. energy: 0.724 local terms energy: -113.162701 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 16.987 (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: 83 Temperature: 1.350000 Total energy: -412.913779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.913779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228948 (E_RNA) where: Base-Base interactions energy: -301.604 where: short stacking energy: -103.793 Base-Backbone interact. energy: -1.740 local terms energy: -111.884908 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.461002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674920 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.578 local terms energy: -161.811313 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -599.936251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109905 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.240 local terms energy: -159.326408 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.804912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100696 (E_RNA) where: Base-Base interactions energy: -429.150 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.355 local terms energy: -155.596134 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -548.980933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.980933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860362 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -153.674 Base-Backbone interact. energy: 0.522 local terms energy: -144.706367 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -38.563 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -535.427475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636610 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -147.975 Base-Backbone interact. energy: 3.352 local terms energy: -139.940704 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -526.062630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.062630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.633099 (E_RNA) where: Base-Base interactions energy: -391.674 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.154 local terms energy: -136.805853 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -533.269627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540068 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.622 local terms energy: -139.381758 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 5.270 (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: 84 Temperature: 1.250000 Total energy: -507.403933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.403933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.861861 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -138.069 Base-Backbone interact. energy: 2.897 local terms energy: -138.603332 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -447.734536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.734536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112356 (E_RNA) where: Base-Base interactions energy: -338.185 where: short stacking energy: -127.299 Base-Backbone interact. energy: 1.018 local terms energy: -118.946059 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -386.311664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.311664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.251135 (E_RNA) where: Base-Base interactions energy: -290.317 where: short stacking energy: -103.877 Base-Backbone interact. energy: -0.542 local terms energy: -109.392008 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 13.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -618.721324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.721324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.833015 (E_RNA) where: Base-Base interactions energy: -455.647 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.002 local terms energy: -163.184256 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -52.211 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -602.561803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830684 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.002 local terms energy: -156.547707 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -582.508705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134697 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.320 local terms energy: -156.037802 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -545.663911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406623 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.667 local terms energy: -133.982688 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -538.424808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.424808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000607 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.494 local terms energy: -133.214814 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.150470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.150470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.639643 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -150.152 Base-Backbone interact. energy: 3.435 local terms energy: -129.124005 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -40.582 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -522.735111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877146 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -142.998 Base-Backbone interact. energy: -1.241 local terms energy: -140.017867 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.316867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.316867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725412 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -142.271 Base-Backbone interact. energy: -1.391 local terms energy: -125.603365 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -441.373797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.373797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.908769 (E_RNA) where: Base-Base interactions energy: -323.199 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.747 local terms energy: -121.963242 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -367.855866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.855866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.280854 (E_RNA) where: Base-Base interactions energy: -268.129 where: short stacking energy: -103.658 Base-Backbone interact. energy: -2.164 local terms energy: -107.987516 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 10.425 (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: 86 Temperature: 0.900000 Total energy: -611.734975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.734975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.073407 (E_RNA) where: Base-Base interactions energy: -445.934 where: short stacking energy: -173.897 Base-Backbone interact. energy: -0.213 local terms energy: -165.926577 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -596.142733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691626 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.856020 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -585.325314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.325314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487576 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -160.039 Base-Backbone interact. energy: -0.298 local terms energy: -163.119806 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.539433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.539433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556271 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.588 local terms energy: -136.980300 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 1.017 (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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -530.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.325624 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -146.678 Base-Backbone interact. energy: 0.261 local terms energy: -137.187469 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -38.816 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -521.476025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.476025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591719 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -145.462 Base-Backbone interact. energy: 0.341 local terms energy: -137.956605 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 4.116 (S_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: 86 Temperature: 1.200000 Total energy: -524.510354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206565 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -145.117 Base-Backbone interact. energy: 2.287 local terms energy: -138.853678 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -499.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563097 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.778 local terms energy: -125.869394 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 2.654 (S_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: -431.319893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.637253 (E_RNA) where: Base-Base interactions energy: -329.534 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.213 local terms energy: -106.889887 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -421.407583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.407583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.801041 (E_RNA) where: Base-Base interactions energy: -311.050 where: short stacking energy: -111.402 Base-Backbone interact. energy: -1.199 local terms energy: -118.552187 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -612.957104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.957104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181315 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.002 local terms energy: -164.339802 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.474 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -590.157214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680888 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.163 local terms energy: -166.387466 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -46.830 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: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -609.236752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.236752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.507721 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.577 local terms energy: -158.462156 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -555.195827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340524 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.747 local terms energy: -150.958574 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -556.990308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087025 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -151.686 Base-Backbone interact. energy: -1.178 local terms energy: -146.546403 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -536.742719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902858 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -143.611 Base-Backbone interact. energy: 1.672 local terms energy: -130.765291 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -521.174614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.838516 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.683 local terms energy: -129.995669 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -500.803364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.664768 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.321 local terms energy: -125.507248 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -435.379294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.379294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.663891 (E_RNA) where: Base-Base interactions energy: -324.169 where: short stacking energy: -103.059 Base-Backbone interact. energy: -0.457 local terms energy: -113.037908 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -420.539812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.539812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525648 (E_RNA) where: Base-Base interactions energy: -308.414 where: short stacking energy: -113.097 Base-Backbone interact. energy: -1.701 local terms energy: -123.410969 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -591.897194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.897194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994743 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.972 local terms energy: -150.854009 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.336 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -609.956262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.266909 (E_RNA) where: Base-Base interactions energy: -447.673 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.003 local terms energy: -162.591560 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -593.030166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521171 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.000 local terms energy: -157.662250 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -48.606 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: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -551.498274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.498274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904204 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -146.561 Base-Backbone interact. energy: 0.653 local terms energy: -143.042983 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -537.350152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.350152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359477 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -147.656 Base-Backbone interact. energy: -1.001 local terms energy: -136.499347 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -526.535897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.535897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765652 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -139.397 Base-Backbone interact. energy: 0.535 local terms energy: -136.490322 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -36.702 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -524.632528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.632528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.042508 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.148 local terms energy: -137.663362 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -507.786664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.786664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010410 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.248 local terms energy: -141.476819 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -450.559541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554418 (E_RNA) where: Base-Base interactions energy: -340.072 where: short stacking energy: -117.963 Base-Backbone interact. energy: 3.222 local terms energy: -116.703827 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 2.995 (S_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: 88 Temperature: 1.350000 Total energy: -420.933068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.933068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.790568 (E_RNA) where: Base-Base interactions energy: -330.122 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.221 local terms energy: -104.447249 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -583.608458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.193056 (E_RNA) where: Base-Base interactions energy: -433.786 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.520 local terms energy: -149.887235 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -595.678706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030818 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.008 local terms energy: -160.498183 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.348 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -608.885320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.885320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040956 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.003 local terms energy: -170.399380 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -51.554 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: 89 Temperature: 1.050000 Total energy: -545.963917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.963917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.123543 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -150.669 Base-Backbone interact. energy: 0.236 local terms energy: -135.938002 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -37.956 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: 89 Temperature: 1.100000 Total energy: -538.349726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.349726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111031 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.051 local terms energy: -131.806138 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -537.374066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862487 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -151.289 Base-Backbone interact. energy: -1.643 local terms energy: -143.267469 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -42.647 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -520.694484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494941 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.445 local terms energy: -134.877414 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -37.860 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -491.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237017 (E_RNA) where: Base-Base interactions energy: -363.783 where: short stacking energy: -128.772 Base-Backbone interact. energy: 0.002 local terms energy: -128.455557 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -454.117294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.117294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.684361 (E_RNA) where: Base-Base interactions energy: -339.908 where: short stacking energy: -113.148 Base-Backbone interact. energy: 2.338 local terms energy: -121.114408 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -413.488431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.488431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.879068 (E_RNA) where: Base-Base interactions energy: -317.159 where: short stacking energy: -112.619 Base-Backbone interact. energy: 0.024 local terms energy: -102.744252 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.142738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.474238 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.002 local terms energy: -169.695729 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -582.422588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625877 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.307 local terms energy: -152.337658 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.452188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.598404 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.236198 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.353 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: 90 Temperature: 1.050000 Total energy: -544.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262830 (E_RNA) where: Base-Base interactions energy: -404.235 where: short stacking energy: -146.729 Base-Backbone interact. energy: 1.524 local terms energy: -142.551904 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -37.852 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -546.325456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.325456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011133 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.539 local terms energy: -144.359016 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -40.197 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: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -539.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493817 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.729 local terms energy: -133.183102 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -38.651 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: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -531.012518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.012518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.763648 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -149.529 Base-Backbone interact. energy: 3.433 local terms energy: -129.782519 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.115 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -488.924566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.924566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252729 (E_RNA) where: Base-Base interactions energy: -362.399 where: short stacking energy: -136.701 Base-Backbone interact. energy: -0.137 local terms energy: -130.716953 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -452.394213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.394213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.075919 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -127.625 Base-Backbone interact. energy: 3.020 local terms energy: -112.872604 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -402.427115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.427115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.380961 (E_RNA) where: Base-Base interactions energy: -306.094 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.480 local terms energy: -112.806488 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 16.954 (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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -612.129202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.129202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414999 (E_RNA) where: Base-Base interactions energy: -448.851 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.002 local terms energy: -163.562015 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.543843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742247 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -155.905260 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -578.686676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.686676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902352 (E_RNA) where: Base-Base interactions energy: -433.078 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.112 local terms energy: -146.076313 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -546.019319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.019319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.703731 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -150.943 Base-Backbone interact. energy: -1.399 local terms energy: -145.017982 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -552.876310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.876310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247218 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -153.705 Base-Backbone interact. energy: 2.317 local terms energy: -142.963745 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -509.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.420028 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -144.739 Base-Backbone interact. energy: -0.164 local terms energy: -132.966431 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -524.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.044712 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.006 local terms energy: -145.088667 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -474.548064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.548064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.484011 (E_RNA) where: Base-Base interactions energy: -349.236 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.152 local terms energy: -128.096233 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -456.388995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.388995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.702237 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.560 local terms energy: -118.315916 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -424.347905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.347905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.683241 (E_RNA) where: Base-Base interactions energy: -322.434 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.497 local terms energy: -115.752704 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 14.335 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -603.850491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.850491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451143 (E_RNA) where: Base-Base interactions energy: -443.188 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.008 local terms energy: -161.255376 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -598.426995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.637049 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.294 local terms energy: -163.711109 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.817 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: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -581.834109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358859 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.020 local terms energy: -157.850472 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -554.587039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905084 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -152.989 Base-Backbone interact. energy: 0.115 local terms energy: -141.651554 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -40.417 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -535.565316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423523 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.498 local terms energy: -147.488202 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -528.524084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.524084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.371264 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -146.932 Base-Backbone interact. energy: -1.192 local terms energy: -135.736783 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -493.438254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749191 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -127.644 Base-Backbone interact. energy: 0.820 local terms energy: -135.490478 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -506.840849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.840849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621960 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -133.056 Base-Backbone interact. energy: 0.180 local terms energy: -137.804190 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -468.836493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.836493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.245897 (E_RNA) where: Base-Base interactions energy: -342.844 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.344 local terms energy: -127.058442 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -418.252981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.252981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.951391 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.266 local terms energy: -117.667380 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -597.967619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003773 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.132 local terms energy: -159.967339 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -592.012920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396752 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.577 local terms energy: -152.429682 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -589.335985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505981 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.243 local terms energy: -163.668277 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -564.732346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266280 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.439 local terms energy: -150.465098 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -39.660 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -544.898982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.898982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548847 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -147.307 Base-Backbone interact. energy: 1.256 local terms energy: -134.757177 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -528.593080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232277 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.543 local terms energy: -143.685867 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -508.742712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.742712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.375581 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.666 local terms energy: -127.363822 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -521.706642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.706642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.483143 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.677 local terms energy: -132.055617 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -455.458457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.790196 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.218 local terms energy: -123.978873 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -401.219375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.219375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.580151 (E_RNA) where: Base-Base interactions energy: -311.559 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.038 local terms energy: -106.982348 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -610.386893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729147 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.001 local terms energy: -163.554988 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.187318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257233 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.000 local terms energy: -161.358352 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -573.648219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.648219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.965347 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.057 local terms energy: -147.195627 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -556.038996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.038996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.576210 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -152.928 Base-Backbone interact. energy: 5.020 local terms energy: -151.012129 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -37.824 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: 94 Temperature: 1.100000 Total energy: -538.440226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.440226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996018 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.191 local terms energy: -138.804714 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -542.558906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.558906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882365 (E_RNA) where: Base-Base interactions energy: -412.831 where: short stacking energy: -153.354 Base-Backbone interact. energy: 2.111 local terms energy: -132.162234 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -517.345481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.345481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.336994 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -135.128 Base-Backbone interact. energy: -1.471 local terms energy: -138.408573 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -507.152369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.152369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455312 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -134.457 Base-Backbone interact. energy: 4.296 local terms energy: -139.147874 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -491.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174243 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -133.897 Base-Backbone interact. energy: 0.473 local terms energy: -131.101990 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -426.887366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.887366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.111981 (E_RNA) where: Base-Base interactions energy: -314.946 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.943 local terms energy: -119.223280 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 8.225 (S_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: 95 Temperature: 0.900000 Total energy: -611.371652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.371652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.579343 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.288 local terms energy: -167.081447 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -615.787897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.787897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.062488 (E_RNA) where: Base-Base interactions energy: -447.531 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.001 local terms energy: -168.531337 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.129 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: 95 Temperature: 1.000000 Total energy: -576.621492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153253 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.258 local terms energy: -150.170388 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -554.183781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505930 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -148.864 Base-Backbone interact. energy: 1.981 local terms energy: -146.129386 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -36.164 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -544.904868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530179 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -140.631 Base-Backbone interact. energy: -0.924 local terms energy: -141.084559 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -517.383216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.383216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579758 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -145.436 Base-Backbone interact. energy: 1.003 local terms energy: -129.432362 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -528.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743473 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.665 local terms energy: -135.176573 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -493.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408496 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -141.877 Base-Backbone interact. energy: 4.594 local terms energy: -123.648194 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -489.280798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.280798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.139825 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -130.658 Base-Backbone interact. energy: -1.245 local terms energy: -130.320558 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -449.318544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.318544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.351033 (E_RNA) where: Base-Base interactions energy: -346.355 where: short stacking energy: -127.613 Base-Backbone interact. energy: -0.778 local terms energy: -104.218471 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.589871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.589871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681835 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -167.671735 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -604.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.026522 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.218 local terms energy: -160.455802 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -584.674527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.816773 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.015 local terms energy: -158.752572 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -564.512367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847802 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -155.107 Base-Backbone interact. energy: -1.783 local terms energy: -149.774400 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -535.604042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.604042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955465 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -146.682 Base-Backbone interact. energy: -1.962 local terms energy: -133.093413 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -519.900487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311051 (E_RNA) where: Base-Base interactions energy: -381.165 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.022 local terms energy: -141.123618 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.843738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.288534 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -140.378 Base-Backbone interact. energy: 2.033 local terms energy: -131.478261 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -521.812564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.812564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.856664 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.947 local terms energy: -141.809648 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -456.621039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.621039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.502018 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.650 local terms energy: -116.167112 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -466.460835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.460835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.702169 (E_RNA) where: Base-Base interactions energy: -350.958 where: short stacking energy: -123.815 Base-Backbone interact. energy: 0.685 local terms energy: -118.429116 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -598.959580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819564 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.240 local terms energy: -161.159066 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -584.053110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.053110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587928 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.002 local terms energy: -159.476287 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -600.220321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.220321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518775 (E_RNA) where: Base-Base interactions energy: -449.493 where: short stacking energy: -177.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.481365 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -547.041454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505097 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.629 local terms energy: -136.263392 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -548.539592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.539592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.856301 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.651 local terms energy: -144.019273 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -515.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.784256 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -133.507 Base-Backbone interact. energy: 2.265 local terms energy: -147.156882 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -505.468476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221830 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.943 local terms energy: -125.000332 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -494.837049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.837049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976531 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -137.533 Base-Backbone interact. energy: 1.311 local terms energy: -123.958199 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -457.700353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.700353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.032338 (E_RNA) where: Base-Base interactions energy: -345.241 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.940 local terms energy: -117.851348 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 6.332 (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: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -468.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.936835 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -125.967 Base-Backbone interact. energy: 0.423 local terms energy: -121.190233 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -609.529384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.529384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813703 (E_RNA) where: Base-Base interactions energy: -446.657 where: short stacking energy: -173.590 Base-Backbone interact. energy: -0.003 local terms energy: -163.153816 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.513583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635080 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.009 local terms energy: -158.692391 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -47.239 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: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -605.773743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.101270 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.122 local terms energy: -161.640696 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.695 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -556.690725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.690725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109499 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -149.380 Base-Backbone interact. energy: -1.665 local terms energy: -146.931270 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -40.183 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -545.782998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.782998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313534 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -150.709 Base-Backbone interact. energy: 0.814 local terms energy: -138.036676 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -524.825084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664221 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -146.311 Base-Backbone interact. energy: 1.015 local terms energy: -137.575355 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -509.906243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.906243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398549 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -145.535 Base-Backbone interact. energy: 2.278 local terms energy: -130.426439 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -497.704759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.704759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.155787 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -127.962 Base-Backbone interact. energy: -1.086 local terms energy: -120.165321 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -490.400833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.922934 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -139.272 Base-Backbone interact. energy: -0.745 local terms energy: -123.157724 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 4.522 (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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -484.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379500 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -136.253 Base-Backbone interact. energy: 0.774 local terms energy: -124.836768 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -610.919600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.919600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.416635 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.001 local terms energy: -171.824374 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.928 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -614.534427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.534427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.722920 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -178.202 Base-Backbone interact. energy: -0.156 local terms energy: -163.015259 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -50.570 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -591.340514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665734 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.006 local terms energy: -158.055919 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.259 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -557.817499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.817499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418536 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -153.278 Base-Backbone interact. energy: 2.044 local terms energy: -155.984283 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -537.295465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.295465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961447 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -149.510 Base-Backbone interact. energy: -1.099 local terms energy: -127.261907 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.214188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.214188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.060321 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -144.927 Base-Backbone interact. energy: -0.856 local terms energy: -139.903578 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -535.207489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.207489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620398 (E_RNA) where: Base-Base interactions energy: -400.074 where: short stacking energy: -146.072 Base-Backbone interact. energy: 0.101 local terms energy: -135.647357 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -34.646 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -512.704512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.108077 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -140.098 Base-Backbone interact. energy: 1.658 local terms energy: -142.453924 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -505.143443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.143443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389359 (E_RNA) where: Base-Base interactions energy: -377.545 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.482 local terms energy: -130.362525 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -484.717155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.558037 (E_RNA) where: Base-Base interactions energy: -362.648 where: short stacking energy: -137.047 Base-Backbone interact. energy: -1.401 local terms energy: -129.508798 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 8.841 (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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -613.071505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.208965 (E_RNA) where: Base-Base interactions energy: -446.757 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.003 local terms energy: -166.448387 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.734878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.734878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965727 (E_RNA) where: Base-Base interactions energy: -437.129 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.597 local terms energy: -167.240102 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080190 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.005 local terms energy: -167.607298 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.320 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: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -553.042534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697555 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -152.556 Base-Backbone interact. energy: -1.032 local terms energy: -143.750480 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -534.198722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.371591 (E_RNA) where: Base-Base interactions energy: -401.866 where: short stacking energy: -149.295 Base-Backbone interact. energy: -1.225 local terms energy: -133.280131 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -538.878706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834133 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.440 local terms energy: -143.171932 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -518.569850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.569850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447873 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.413 local terms energy: -136.241314 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -516.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.106693 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -142.721 Base-Backbone interact. energy: -2.888 local terms energy: -127.559565 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -480.807136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.807136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.854613 (E_RNA) where: Base-Base interactions energy: -364.480 where: short stacking energy: -127.916 Base-Backbone interact. energy: 0.562 local terms energy: -124.936443 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -497.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.959446 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.257 local terms energy: -133.725648 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -606.916220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300560 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.002 local terms energy: -161.428867 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -602.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.060508 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.001 local terms energy: -161.303938 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -590.991775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.208062 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.271 local terms energy: -152.442903 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -540.754281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.754281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996650 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -146.661 Base-Backbone interact. energy: 0.551 local terms energy: -147.083945 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -532.567628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.567628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706383 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -147.587 Base-Backbone interact. energy: 4.962 local terms energy: -137.936731 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -518.970861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.114635 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -148.997 Base-Backbone interact. energy: 2.234 local terms energy: -120.670838 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -537.108706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394376 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -148.396 Base-Backbone interact. energy: -1.751 local terms energy: -134.410564 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -41.314 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -519.954614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.954614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.838235 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -141.830 Base-Backbone interact. energy: 2.534 local terms energy: -134.253231 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -479.468157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.468157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802608 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.980 local terms energy: -130.202555 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -490.845722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.845722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619936 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -141.923 Base-Backbone interact. energy: 1.116 local terms energy: -117.119764 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.599867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942789 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.245 local terms energy: -174.018447 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -52.118 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.633802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027195 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.012 local terms energy: -158.793064 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -599.568767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.568767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.785333 (E_RNA) where: Base-Base interactions energy: -444.535 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.000 local terms energy: -155.249453 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -47.340 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -537.707887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272747 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -142.489 Base-Backbone interact. energy: -1.103 local terms energy: -147.170764 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.768375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.768375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338056 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.679 local terms energy: -136.617146 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -546.940791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479993 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -149.200 Base-Backbone interact. energy: 1.064 local terms energy: -143.506240 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -535.985940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476088 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.301 local terms energy: -130.254008 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.196 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -515.316951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.883917 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.423 local terms energy: -126.203639 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -512.375143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.771165 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -152.798 Base-Backbone interact. energy: 1.491 local terms energy: -138.368842 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 2.396 (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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -466.093197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.093197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.745561 (E_RNA) where: Base-Base interactions energy: -355.273 where: short stacking energy: -128.650 Base-Backbone interact. energy: 0.078 local terms energy: -115.550636 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -601.530420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949700 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.122 local terms energy: -158.863015 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -594.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.344701 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.047 local terms energy: -155.357559 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.576136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048589 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.293332 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -540.253550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118848 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -144.914 Base-Backbone interact. energy: -1.081 local terms energy: -142.347826 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -549.924729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694899 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.663 local terms energy: -143.101729 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -535.381979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.834046 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.573 local terms energy: -149.008769 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -535.510983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.510983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.935545 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -149.576 Base-Backbone interact. energy: 2.181 local terms energy: -143.230986 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.066 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -507.154600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.154600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328593 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.281 local terms energy: -135.079796 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 2.174 (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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -512.673556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.673556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.421736 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.161 local terms energy: -127.188087 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -38.885 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -462.384923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.944318 (E_RNA) where: Base-Base interactions energy: -349.792 where: short stacking energy: -129.622 Base-Backbone interact. energy: -0.875 local terms energy: -118.277280 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 6.559 (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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -616.711333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.711333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859444 (E_RNA) where: Base-Base interactions energy: -453.771 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.002 local terms energy: -166.175409 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.232658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.232658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.548643 (E_RNA) where: Base-Base interactions energy: -435.165 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.002 local terms energy: -164.382474 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -606.379296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.379296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797470 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.766174 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -556.316619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912093 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -155.976 Base-Backbone interact. energy: 0.109 local terms energy: -149.159776 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -526.479189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932706 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -150.105 Base-Backbone interact. energy: 0.469 local terms energy: -134.064955 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -543.761174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.397213 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -144.824 Base-Backbone interact. energy: -0.748 local terms energy: -137.216758 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -539.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404389 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -151.027 Base-Backbone interact. energy: 4.907 local terms energy: -138.236717 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -517.476311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.726691 (E_RNA) where: Base-Base interactions energy: -377.314 where: short stacking energy: -141.292 Base-Backbone interact. energy: 2.126 local terms energy: -145.538739 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -499.307885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.307885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.232146 (E_RNA) where: Base-Base interactions energy: -358.478 where: short stacking energy: -130.556 Base-Backbone interact. energy: 0.889 local terms energy: -142.642758 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -449.208220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.208220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.460496 (E_RNA) where: Base-Base interactions energy: -340.146 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.537 local terms energy: -115.777034 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -615.821833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.050582 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.001 local terms energy: -171.427079 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.229 (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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -612.227211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.227211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.387070 (E_RNA) where: Base-Base interactions energy: -450.882 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.001 local terms energy: -161.504067 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -582.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213388 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -150.372569 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -542.090897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.688876 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -145.838 Base-Backbone interact. energy: 2.917 local terms energy: -138.786922 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -532.222735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904519 (E_RNA) where: Base-Base interactions energy: -377.136 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.908 local terms energy: -154.860130 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -541.059239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686001 (E_RNA) where: Base-Base interactions energy: -405.453 where: short stacking energy: -150.458 Base-Backbone interact. energy: -1.531 local terms energy: -134.702232 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -535.033953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808467 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -143.168 Base-Backbone interact. energy: 4.649 local terms energy: -143.724325 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -38.211 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -516.906395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.906395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821917 (E_RNA) where: Base-Base interactions energy: -389.401 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.008 local terms energy: -128.412710 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -514.544189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.544189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462139 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -135.470 Base-Backbone interact. energy: -1.802 local terms energy: -136.928752 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -459.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.053136 (E_RNA) where: Base-Base interactions energy: -353.961 where: short stacking energy: -135.129 Base-Backbone interact. energy: -0.524 local terms energy: -110.567819 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 5.556 (S_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: 106 Temperature: 0.900000 Total energy: -618.125165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.125165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.311343 (E_RNA) where: Base-Base interactions energy: -454.900 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.000 local terms energy: -163.410809 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -601.995684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271393 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.033 local terms energy: -161.671597 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.409 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -596.666750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848571 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.009 local terms energy: -153.236842 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -537.741547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536384 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -143.799 Base-Backbone interact. energy: 2.170 local terms energy: -146.359136 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -560.560447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849624 (E_RNA) where: Base-Base interactions energy: -418.470 where: short stacking energy: -150.839 Base-Backbone interact. energy: 0.673 local terms energy: -143.052348 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -527.231679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.231679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772866 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.513 local terms energy: -130.293279 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -524.911833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.911833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.988002 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.529 local terms energy: -130.901826 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -520.454437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896791 (E_RNA) where: Base-Base interactions energy: -386.029 where: short stacking energy: -143.137 Base-Backbone interact. energy: 0.101 local terms energy: -134.969388 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.028 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -510.823756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714257 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -151.265 Base-Backbone interact. energy: 0.475 local terms energy: -121.994256 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -453.387428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.387428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.004407 (E_RNA) where: Base-Base interactions energy: -349.105 where: short stacking energy: -126.603 Base-Backbone interact. energy: 0.241 local terms energy: -108.139755 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -611.332730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.332730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.693624 (E_RNA) where: Base-Base interactions energy: -440.612 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.518 local terms energy: -170.563555 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.537 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -597.898476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.898476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228367 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -167.066 Base-Backbone interact. energy: 2.234 local terms energy: -157.913425 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -595.291988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.626925 (E_RNA) where: Base-Base interactions energy: -441.359 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.059 local terms energy: -154.208701 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.208 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -545.746467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.718961 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.589 local terms energy: -146.923566 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -538.176476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.176476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.452076 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -157.801 Base-Backbone interact. energy: 5.942 local terms energy: -136.950884 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -40.004 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -540.984041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667491 (E_RNA) where: Base-Base interactions energy: -395.025 where: short stacking energy: -144.042 Base-Backbone interact. energy: 0.057 local terms energy: -146.699683 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -512.621668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.621668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953197 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -150.635 Base-Backbone interact. energy: -1.196 local terms energy: -127.003141 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.027 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -501.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.332479 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -145.201 Base-Backbone interact. energy: 2.314 local terms energy: -125.807201 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 2.800 (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: 107 Temperature: 1.300000 Total energy: -510.227767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.227767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480423 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -153.456 Base-Backbone interact. energy: 1.540 local terms energy: -119.554137 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -434.369590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.369590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.291528 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.624 local terms energy: -109.274299 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 11.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.152726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.152726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253498 (E_RNA) where: Base-Base interactions energy: -445.522 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.008 local terms energy: -164.722767 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.017 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.404730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538175 (E_RNA) where: Base-Base interactions energy: -444.920 where: short stacking energy: -174.346 Base-Backbone interact. energy: -0.008 local terms energy: -151.475584 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.515523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.515523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995195 (E_RNA) where: Base-Base interactions energy: -437.061 where: short stacking energy: -169.168 Base-Backbone interact. energy: 0.719 local terms energy: -151.653225 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -547.604133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504067 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -150.882 Base-Backbone interact. energy: -0.221 local terms energy: -141.190737 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.292 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -548.577996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332889 (E_RNA) where: Base-Base interactions energy: -402.840 where: short stacking energy: -147.340 Base-Backbone interact. energy: 1.479 local terms energy: -147.972191 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -536.367773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.091322 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -152.730 Base-Backbone interact. energy: 0.279 local terms energy: -138.691035 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -524.754904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.615578 (E_RNA) where: Base-Base interactions energy: -392.127 where: short stacking energy: -149.736 Base-Backbone interact. energy: 1.180 local terms energy: -135.669122 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -517.282745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755346 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -139.404 Base-Backbone interact. energy: 2.771 local terms energy: -133.658341 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -40.090 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -505.088102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.088102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.118720 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -137.996 Base-Backbone interact. energy: 1.252 local terms energy: -135.935424 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -442.435413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.435413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.969531 (E_RNA) where: Base-Base interactions energy: -336.547 where: short stacking energy: -130.997 Base-Backbone interact. energy: -0.870 local terms energy: -112.553119 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -607.755208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.024417 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.003 local terms energy: -162.580688 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -616.123786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.177576 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.129 local terms energy: -169.462994 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -586.146555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.146555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.429413 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.144 local terms energy: -150.231822 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -538.124022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.124022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.675307 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -142.786 Base-Backbone interact. energy: 0.943 local terms energy: -142.071043 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -539.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.141146 (E_RNA) where: Base-Base interactions energy: -405.331 where: short stacking energy: -150.252 Base-Backbone interact. energy: -1.706 local terms energy: -133.104163 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -519.742042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422058 (E_RNA) where: Base-Base interactions energy: -387.564 where: short stacking energy: -149.541 Base-Backbone interact. energy: 2.937 local terms energy: -135.794817 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -40.720 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -533.655291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.655291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993901 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.005 local terms energy: -130.632949 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -513.024566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.024566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.386862 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.023 local terms energy: -113.567012 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -38.793 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: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -499.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.690842 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -144.370 Base-Backbone interact. energy: 1.113 local terms energy: -112.732497 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -453.542567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.542567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.671026 (E_RNA) where: Base-Base interactions energy: -337.312 where: short stacking energy: -119.915 Base-Backbone interact. energy: -0.863 local terms energy: -127.495795 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -608.370772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.574903 (E_RNA) where: Base-Base interactions energy: -450.874 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.009 local terms energy: -158.839764 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -613.508310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.508310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.714578 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.164 local terms energy: -166.705602 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -584.970698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.970698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.484299 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.185 local terms energy: -153.326156 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -543.912114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.519221 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -154.058 Base-Backbone interact. energy: 1.439 local terms energy: -137.435117 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -546.833726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.833726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.572244 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -152.364 Base-Backbone interact. energy: 1.415 local terms energy: -143.151124 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -530.916302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.916302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.568878 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.517 local terms energy: -126.050698 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -36.137 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -517.007550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.790866 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.089 local terms energy: -138.789841 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -512.699140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.660768 (E_RNA) where: Base-Base interactions energy: -381.794 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.489 local terms energy: -132.378076 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -510.728384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681111 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.678 local terms energy: -142.550985 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -40.183 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: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -444.729371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.729371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.587474 (E_RNA) where: Base-Base interactions energy: -341.461 where: short stacking energy: -120.126 Base-Backbone interact. energy: 0.179 local terms energy: -111.304864 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.441692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577074 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.576 local terms energy: -151.815401 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -590.941328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355892 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -170.192 Base-Backbone interact. energy: -0.009 local terms energy: -154.450501 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -598.497699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771237 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.041 local terms energy: -160.866745 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.858929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831333 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -147.720 Base-Backbone interact. energy: -1.338 local terms energy: -148.892954 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -40.796 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -545.502828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380039 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -152.039 Base-Backbone interact. energy: -1.594 local terms energy: -145.325841 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -41.514 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -519.399977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.119172 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.211 local terms energy: -133.239841 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -38.452 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -519.098094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.098094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.178530 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -142.282 Base-Backbone interact. energy: 0.024 local terms energy: -137.655637 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 4.080 (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: 111 Temperature: 1.250000 Total energy: -521.676652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775773 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -150.246 Base-Backbone interact. energy: 3.208 local terms energy: -132.618335 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -507.274589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.274589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.978337 (E_RNA) where: Base-Base interactions energy: -390.663 where: short stacking energy: -146.121 Base-Backbone interact. energy: 6.620 local terms energy: -123.935132 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -471.707511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.707511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.573920 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.880 local terms energy: -106.832596 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -608.291998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.291998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588236 (E_RNA) where: Base-Base interactions energy: -445.780 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.519 local terms energy: -163.483418 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -586.310882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.310882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646004 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.045 local terms energy: -148.003851 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -610.425815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.676943 (E_RNA) where: Base-Base interactions energy: -452.479 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.000 local terms energy: -158.197285 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -533.558002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.558002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124004 (E_RNA) where: Base-Base interactions energy: -388.284 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.166 local terms energy: -144.673763 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -38.844 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -544.500364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532169 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -149.681 Base-Backbone interact. energy: 0.364 local terms energy: -141.947682 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -537.331811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.844507 (E_RNA) where: Base-Base interactions energy: -398.591 where: short stacking energy: -150.283 Base-Backbone interact. energy: -1.521 local terms energy: -138.732771 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -525.037102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.037102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.130231 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -149.260 Base-Backbone interact. energy: -1.571 local terms energy: -132.048474 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -525.632651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.632651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727703 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -148.174 Base-Backbone interact. energy: 0.482 local terms energy: -128.739642 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.311 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: 112 Temperature: 1.300000 Total energy: -528.879964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.927499 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -146.756 Base-Backbone interact. energy: 2.598 local terms energy: -133.796520 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -481.466669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.466669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.645256 (E_RNA) where: Base-Base interactions energy: -355.840 where: short stacking energy: -133.632 Base-Backbone interact. energy: -1.876 local terms energy: -126.929901 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.242119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533741 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.244 local terms energy: -161.706129 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.292 (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: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -606.821778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.132437 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.014 local terms energy: -164.131554 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -599.255000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432974 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.540 local terms energy: -159.724012 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -553.072080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626150 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.056 local terms energy: -144.258873 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -41.823 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: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -546.831620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.127295 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -155.150 Base-Backbone interact. energy: 1.327 local terms energy: -145.179479 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -40.835 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: 113 Temperature: 1.150000 Total energy: -545.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.887184 (E_RNA) where: Base-Base interactions energy: -403.045 where: short stacking energy: -150.654 Base-Backbone interact. energy: 2.461 local terms energy: -145.302903 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -531.663859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.449452 (E_RNA) where: Base-Base interactions energy: -397.498 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.547 local terms energy: -134.404409 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -515.260719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299031 (E_RNA) where: Base-Base interactions energy: -391.716 where: short stacking energy: -146.439 Base-Backbone interact. energy: -1.005 local terms energy: -127.708658 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -497.108855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.108855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186961 (E_RNA) where: Base-Base interactions energy: -379.520 where: short stacking energy: -137.202 Base-Backbone interact. energy: 4.324 local terms energy: -123.990714 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -476.375622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.375622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.305038 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -123.658 Base-Backbone interact. energy: -0.893 local terms energy: -121.694062 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044024 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.024 local terms energy: -169.722095 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -611.875352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.875352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.237813 (E_RNA) where: Base-Base interactions energy: -444.646 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.000 local terms energy: -167.591731 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -587.307443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933443 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.067 local terms energy: -160.746723 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -557.545822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.545822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369419 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.496 local terms energy: -146.923595 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -41.190 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -545.386643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.386643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378814 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -148.008 Base-Backbone interact. energy: -0.774 local terms energy: -147.609978 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -525.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607497 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -143.524 Base-Backbone interact. energy: -1.143 local terms energy: -136.930995 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -526.924267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.924267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330753 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.523 local terms energy: -134.240031 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -37.366 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -513.002368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.740415 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -139.121 Base-Backbone interact. energy: -1.469 local terms energy: -129.585905 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -450.821732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.821732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.507839 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -126.032 Base-Backbone interact. energy: -1.287 local terms energy: -119.211924 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 10.686 (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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -477.827969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.827969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688516 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.497 local terms energy: -126.348595 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.531243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837986 (E_RNA) where: Base-Base interactions energy: -448.064 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.294 local terms energy: -160.034285 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -610.134412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.134412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324181 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.156 local terms energy: -156.155800 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.545224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145466 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -168.588 Base-Backbone interact. energy: 0.857 local terms energy: -158.508918 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -554.380346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048385 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -155.145 Base-Backbone interact. energy: -1.284 local terms energy: -148.849044 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -551.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.036047 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -155.974 Base-Backbone interact. energy: 5.337 local terms energy: -143.712641 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -541.115579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.115579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.706012 (E_RNA) where: Base-Base interactions energy: -390.474 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.264 local terms energy: -151.967875 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -532.572495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.511801 (E_RNA) where: Base-Base interactions energy: -387.333 where: short stacking energy: -147.095 Base-Backbone interact. energy: 0.193 local terms energy: -146.371333 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -521.901717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728411 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -139.403 Base-Backbone interact. energy: 1.464 local terms energy: -140.708937 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -470.394736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.394736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.646559 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -131.337 Base-Backbone interact. energy: -1.115 local terms energy: -120.191382 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -497.320786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640348 (E_RNA) where: Base-Base interactions energy: -376.862 where: short stacking energy: -138.453 Base-Backbone interact. energy: 0.144 local terms energy: -121.922506 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -615.126700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.126700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.164473 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.000 local terms energy: -167.636970 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -52.337 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -609.941517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.941517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.295988 (E_RNA) where: Base-Base interactions energy: -447.774 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.001 local terms energy: -165.667481 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -588.178552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619951 (E_RNA) where: Base-Base interactions energy: -439.437 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.017 local terms energy: -149.565873 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -556.101997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292191 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -153.483 Base-Backbone interact. energy: -1.261 local terms energy: -146.013244 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -41.182 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: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -551.128076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432176 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.896 local terms energy: -142.313614 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -40.596 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -536.640549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.108575 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -149.737 Base-Backbone interact. energy: 4.343 local terms energy: -144.935429 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -529.223708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121685 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -150.896 Base-Backbone interact. energy: 0.006 local terms energy: -133.461221 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -521.422648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.422648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976845 (E_RNA) where: Base-Base interactions energy: -388.448 where: short stacking energy: -139.755 Base-Backbone interact. energy: -0.413 local terms energy: -133.116797 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -486.802711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.802711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835271 (E_RNA) where: Base-Base interactions energy: -374.791 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.139 local terms energy: -116.905822 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -491.303203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593454 (E_RNA) where: Base-Base interactions energy: -363.871 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.400 local terms energy: -131.322824 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -613.191951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.191951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.289809 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.289 local terms energy: -167.377723 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -597.553308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.933137 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.001 local terms energy: -155.858093 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -588.853938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.952727 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.631 local terms energy: -152.815703 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -553.176390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.176390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.812289 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -149.286 Base-Backbone interact. energy: 1.722 local terms energy: -146.124851 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -553.363393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.363393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.928815 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -154.620 Base-Backbone interact. energy: 2.963 local terms energy: -148.601275 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -41.134 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: 117 Temperature: 1.150000 Total energy: -534.632236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.295853 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -150.005 Base-Backbone interact. energy: 0.285 local terms energy: -134.892141 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -41.818 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: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -510.535287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.535287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.097016 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -149.195 Base-Backbone interact. energy: 3.096 local terms energy: -112.311455 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -524.730301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.730301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.597973 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -146.024 Base-Backbone interact. energy: -1.712 local terms energy: -138.384256 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -37.755 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -477.355308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.524226 (E_RNA) where: Base-Base interactions energy: -356.825 where: short stacking energy: -126.197 Base-Backbone interact. energy: -0.418 local terms energy: -121.281187 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -486.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489532 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -136.936 Base-Backbone interact. energy: 3.561 local terms energy: -120.130036 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.355343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.355343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518011 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.001 local terms energy: -169.909549 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.900114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303052 (E_RNA) where: Base-Base interactions energy: -448.979 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.001 local terms energy: -151.323141 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.546 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -593.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159555 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.004 local terms energy: -157.393290 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -555.063274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.668860 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.392 local terms energy: -143.954957 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -41.915 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -545.470305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.470305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843988 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -151.462 Base-Backbone interact. energy: 2.788 local terms energy: -141.115853 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -531.231698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.034663 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -153.327 Base-Backbone interact. energy: 4.436 local terms energy: -134.873589 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -535.233939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.233939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.755724 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.760 local terms energy: -141.774853 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -504.100016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889042 (E_RNA) where: Base-Base interactions energy: -388.607 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.442 local terms energy: -116.895934 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -497.871263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.871263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.773199 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.290 local terms energy: -129.960984 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -472.880570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.880570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.307376 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -138.141 Base-Backbone interact. energy: 0.298 local terms energy: -115.069902 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.700913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227259 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.013 local terms energy: -164.555754 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -603.493222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.906132 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.044 local terms energy: -157.177435 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -608.915710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.328395 (E_RNA) where: Base-Base interactions energy: -451.346 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.001 local terms energy: -158.407449 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -564.203165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092801 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -157.783 Base-Backbone interact. energy: 0.438 local terms energy: -149.958590 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -549.461859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.461859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.871262 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -155.769 Base-Backbone interact. energy: 1.866 local terms energy: -132.995374 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -543.591773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096865 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.578 local terms energy: -141.215584 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -521.150698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.150698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.901851 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -141.055 Base-Backbone interact. energy: 1.144 local terms energy: -130.742950 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -41.461 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -506.383308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545363 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -136.363 Base-Backbone interact. energy: -1.266 local terms energy: -135.265916 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 3.162 (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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -504.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.338918 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -138.271 Base-Backbone interact. energy: 2.290 local terms energy: -123.536777 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -481.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.921721 (E_RNA) where: Base-Base interactions energy: -362.031 where: short stacking energy: -134.729 Base-Backbone interact. energy: 2.568 local terms energy: -123.459266 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -612.522088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.045245 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -177.751 Base-Backbone interact. energy: -0.000 local terms energy: -165.923771 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -611.077998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592219 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -174.493 Base-Backbone interact. energy: 0.190 local terms energy: -166.941210 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -602.958002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276450 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -174.795 Base-Backbone interact. energy: -0.001 local terms energy: -166.792736 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -548.482422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.635318 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -145.695 Base-Backbone interact. energy: -1.067 local terms energy: -145.126209 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -555.870437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.108831 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -163.632 Base-Backbone interact. energy: 5.566 local terms energy: -139.378516 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -540.859618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.859618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259139 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -152.161 Base-Backbone interact. energy: 0.756 local terms energy: -137.592536 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -517.440139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.440139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.314415 (E_RNA) where: Base-Base interactions energy: -381.297 where: short stacking energy: -139.317 Base-Backbone interact. energy: 0.620 local terms energy: -141.637815 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -491.194737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.194737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.129218 (E_RNA) where: Base-Base interactions energy: -354.895 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.152 local terms energy: -141.082086 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -35.987 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -501.951762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094393 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.059 local terms energy: -128.113869 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -494.374014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.054927 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -135.017 Base-Backbone interact. energy: 1.888 local terms energy: -113.487187 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -607.887706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.887706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032273 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.145 local terms energy: -162.628656 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -607.275049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704941 (E_RNA) where: Base-Base interactions energy: -449.847 where: short stacking energy: -174.460 Base-Backbone interact. energy: -0.743 local terms energy: -157.115090 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.610466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719339 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.044 local terms energy: -155.254515 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -559.754035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.265442 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -156.248 Base-Backbone interact. energy: 1.718 local terms energy: -139.371059 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -40.067 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: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -544.623763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.623763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941938 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -151.558 Base-Backbone interact. energy: -1.456 local terms energy: -141.528733 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -541.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.496526 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -155.615 Base-Backbone interact. energy: -1.037 local terms energy: -142.111404 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.295064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.295064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.408645 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -129.634 Base-Backbone interact. energy: -0.800 local terms energy: -142.284505 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -508.455622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.455622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386495 (E_RNA) where: Base-Base interactions energy: -381.075 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.081 local terms energy: -129.230076 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -496.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.197839 (E_RNA) where: Base-Base interactions energy: -377.487 where: short stacking energy: -135.747 Base-Backbone interact. energy: 2.974 local terms energy: -127.684272 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -492.847032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603708 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -142.279 Base-Backbone interact. energy: -0.570 local terms energy: -115.876964 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -613.256741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.733071 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -175.191 Base-Backbone interact. energy: -0.000 local terms energy: -169.114820 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -612.395361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.395361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.711771 (E_RNA) where: Base-Base interactions energy: -447.634 where: short stacking energy: -176.132 Base-Backbone interact. energy: -0.033 local terms energy: -165.044374 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.869 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -599.214801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.350736 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.043 local terms energy: -155.729565 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.539 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -553.671213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.113217 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -157.124 Base-Backbone interact. energy: 0.036 local terms energy: -136.529009 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -549.405830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.405830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527086 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -155.142 Base-Backbone interact. energy: 2.898 local terms energy: -147.746924 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -530.739889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666177 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -154.366 Base-Backbone interact. energy: 0.839 local terms energy: -134.443006 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -531.947936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.947936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699815 (E_RNA) where: Base-Base interactions energy: -397.955 where: short stacking energy: -148.023 Base-Backbone interact. energy: 0.817 local terms energy: -137.562420 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -509.024130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.696978 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -135.147 Base-Backbone interact. energy: 4.008 local terms energy: -132.497130 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -510.224866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.224866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761505 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -141.080 Base-Backbone interact. energy: -1.046 local terms energy: -120.077110 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -497.686413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.686413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177686 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.108 local terms energy: -122.252395 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -610.637755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.637755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751774 (E_RNA) where: Base-Base interactions energy: -443.699 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -168.529787 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -603.640857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795158 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.003 local terms energy: -163.428366 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.648309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061051 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.003 local terms energy: -166.079206 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -561.396385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044454 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -157.396 Base-Backbone interact. energy: 0.741 local terms energy: -150.268010 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -40.503 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: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -548.701694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.051664 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -154.219 Base-Backbone interact. energy: -1.028 local terms energy: -136.363961 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.343 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -543.925929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.925929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.974507 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.339 local terms energy: -136.459808 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -522.021658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.021658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.186619 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.738 local terms energy: -137.680511 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -41.122 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -502.874434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.874434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.353877 (E_RNA) where: Base-Base interactions energy: -371.327 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.788 local terms energy: -132.239071 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.479 (S_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: 123 Temperature: 1.300000 Total energy: -499.535735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.535735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.124963 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -129.446 Base-Backbone interact. energy: 0.952 local terms energy: -127.180049 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -494.917323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.917323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541958 (E_RNA) where: Base-Base interactions energy: -377.442 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.391 local terms energy: -121.491657 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -607.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.738122 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.558 local terms energy: -162.328451 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -609.091083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.091083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.333805 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.576 local terms energy: -164.555368 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -595.700903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.700903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.930970 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.002 local terms energy: -158.130582 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -50.650 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516950 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -157.360 Base-Backbone interact. energy: 0.785 local terms energy: -145.657302 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -42.450 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -550.543620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.543620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617625 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -152.862 Base-Backbone interact. energy: 0.774 local terms energy: -147.227686 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.074 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -548.041985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229584 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -153.063 Base-Backbone interact. energy: -0.492 local terms energy: -141.960381 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.507 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -516.929361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.929361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254785 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -141.895 Base-Backbone interact. energy: -0.545 local terms energy: -139.401756 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.325 (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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -501.038569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.038569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.667807 (E_RNA) where: Base-Base interactions energy: -375.754 where: short stacking energy: -134.944 Base-Backbone interact. energy: -1.222 local terms energy: -127.691418 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -490.416517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.416517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.411012 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -140.416 Base-Backbone interact. energy: 2.561 local terms energy: -120.188948 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -494.969786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.969786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.337644 (E_RNA) where: Base-Base interactions energy: -381.140 where: short stacking energy: -129.931 Base-Backbone interact. energy: 5.451 local terms energy: -119.709917 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -619.480038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.480038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.632398 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.003 local terms energy: -175.608683 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.640 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -597.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720508 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.158 local terms energy: -168.848751 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.572 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.544473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080187 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.001 local terms energy: -154.949454 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -550.294023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518677 (E_RNA) where: Base-Base interactions energy: -405.604 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.684 local terms energy: -144.230149 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -42.681 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -562.518388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.757386 (E_RNA) where: Base-Base interactions energy: -415.442 where: short stacking energy: -150.512 Base-Backbone interact. energy: 1.018 local terms energy: -148.333637 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -540.132502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.623361 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.453 local terms energy: -133.212294 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -38.811 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -535.410322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541539 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.850 local terms energy: -137.338473 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 5.131 (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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -518.824383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.824383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.434827 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -141.616 Base-Backbone interact. energy: 1.654 local terms energy: -126.909600 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -497.366283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.366283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.550204 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -134.391 Base-Backbone interact. energy: 0.431 local terms energy: -129.835582 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -35.289 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -482.857951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.857951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.197983 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -141.205 Base-Backbone interact. energy: 3.268 local terms energy: -118.012101 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.546674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.821544 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.124 local terms energy: -162.038207 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -604.191369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.191369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396400 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.001 local terms energy: -154.710211 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -560.309742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658460 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -155.932 Base-Backbone interact. energy: 1.051 local terms energy: -149.124556 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -599.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460007 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.001 local terms energy: -167.708746 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -50.554 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.843727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536593 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.492 local terms energy: -141.374972 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -521.207609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.207609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.483833 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.530 local terms energy: -139.059768 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -549.472199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459515 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.409 local terms energy: -146.190161 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -513.851805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.851805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.549299 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.058 local terms energy: -137.602585 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 2.697 (S_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: 126 Temperature: 1.300000 Total energy: -519.678717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.102587 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.187 local terms energy: -118.233275 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -488.347569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.347569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442534 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.868 local terms energy: -122.532766 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -613.856823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.856823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.190921 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.239 local terms energy: -170.150066 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -581.078327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330633 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -166.563 Base-Backbone interact. energy: 0.750 local terms energy: -150.140060 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -42.135 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -604.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.252828 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.010 local terms energy: -164.456627 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -595.461010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.742362 (E_RNA) where: Base-Base interactions energy: -431.421 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.001 local terms energy: -164.643089 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -550.240357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.240357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871651 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.422 local terms energy: -146.388087 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -42.599 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: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -554.272347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.080430 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.409 local terms energy: -150.639487 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -541.424556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.424556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955111 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.854 local terms energy: -129.612831 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -39.222 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -526.608889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.608889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.889162 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.041 local terms energy: -132.989029 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -492.455687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.455687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.815646 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.840 local terms energy: -125.259079 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -506.795974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.795974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408829 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.497 local terms energy: -138.970201 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -611.168411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.168411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126528 (E_RNA) where: Base-Base interactions energy: -446.640 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.001 local terms energy: -165.486343 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -52.985 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -571.127080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383582 (E_RNA) where: Base-Base interactions energy: -425.562 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.604 local terms energy: -146.161394 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -600.143573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.143573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300213 (E_RNA) where: Base-Base interactions energy: -441.959 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.001 local terms energy: -158.340608 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.158 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -590.042755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601078 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.003 local terms energy: -153.221554 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -557.552331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.552331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811967 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.971 local terms energy: -134.667570 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -535.107719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.578009 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.686 local terms energy: -138.690401 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -534.218321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717171 (E_RNA) where: Base-Base interactions energy: -401.294 where: short stacking energy: -146.141 Base-Backbone interact. energy: 2.551 local terms energy: -135.974809 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -40.698 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: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -543.812465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.621892 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -159.511 Base-Backbone interact. energy: 1.621 local terms energy: -136.207738 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -41.241 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -504.538249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.597163 (E_RNA) where: Base-Base interactions energy: -372.552 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.843 local terms energy: -132.202025 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -495.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.671353 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -136.721 Base-Backbone interact. energy: 3.157 local terms energy: -112.785316 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -34.289 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -609.818688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.818688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.386638 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -174.527 Base-Backbone interact. energy: -0.000 local terms energy: -165.173390 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -602.414410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881206 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -169.741 Base-Backbone interact. energy: 0.926 local terms energy: -158.397489 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -566.768427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.768427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688809 (E_RNA) where: Base-Base interactions energy: -423.366 where: short stacking energy: -159.507 Base-Backbone interact. energy: 1.695 local terms energy: -147.277762 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -599.437835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572986 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.041 local terms energy: -157.972297 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -563.919349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074689 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.451 local terms energy: -148.312820 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -536.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945707 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -152.397 Base-Backbone interact. energy: 0.047 local terms energy: -131.267698 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -529.772317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.772317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939641 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.446 local terms energy: -128.804126 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -534.446415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.446415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.748011 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.455 local terms energy: -133.969873 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -41.171 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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -489.476026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.363446 (E_RNA) where: Base-Base interactions energy: -363.098 where: short stacking energy: -129.509 Base-Backbone interact. energy: 0.531 local terms energy: -129.796211 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -488.407200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.407200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.386092 (E_RNA) where: Base-Base interactions energy: -369.580 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.575 local terms energy: -126.231670 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 7.979 (S_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: 130 Temperature: 0.900000 Total energy: -626.347355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.413674 (E_RNA) where: Base-Base interactions energy: -454.278 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.041 local terms energy: -172.094246 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.730 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -613.403675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.403675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745992 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.000 local terms energy: -168.247710 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.949290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248802 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.232386 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.981 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -555.628049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258256 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -156.099 Base-Backbone interact. energy: 2.383 local terms energy: -146.942505 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -544.171794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.171794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256194 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -147.471 Base-Backbone interact. energy: -1.327 local terms energy: -141.007876 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -556.598559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.821879 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.655 local terms energy: -137.699526 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -42.499 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.048707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.383002 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.068 local terms energy: -131.566949 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 3.334 (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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -503.911679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.911679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.764551 (E_RNA) where: Base-Base interactions energy: -377.432 where: short stacking energy: -140.046 Base-Backbone interact. energy: 0.418 local terms energy: -129.750298 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -508.370176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.370176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.759251 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.765 local terms energy: -128.315758 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -489.493178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.493178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593374 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -131.093 Base-Backbone interact. energy: 3.550 local terms energy: -119.003426 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.877075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.877075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383053 (E_RNA) where: Base-Base interactions energy: -449.586 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.047 local terms energy: -154.024601 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.419460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.521764 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.252 local terms energy: -158.848056 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.310 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.526240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.526240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931727 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.451 local terms energy: -149.145823 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -560.368073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728173 (E_RNA) where: Base-Base interactions energy: -417.187 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.968 local terms energy: -144.573553 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -549.145144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629955 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.505 local terms energy: -133.115506 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -544.424964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.894994 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.505 local terms energy: -133.300678 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -44.032 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -527.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.102905 (E_RNA) where: Base-Base interactions energy: -389.959 where: short stacking energy: -142.240 Base-Backbone interact. energy: -1.121 local terms energy: -137.022864 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.687 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -527.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832308 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.699 local terms energy: -138.787526 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 3.132 (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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -507.966652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.966652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563013 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.491 local terms energy: -125.103761 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -470.402683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.402683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.070065 (E_RNA) where: Base-Base interactions energy: -348.411 where: short stacking energy: -126.347 Base-Backbone interact. energy: 3.197 local terms energy: -131.150664 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -612.592081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.592081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.033311 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -174.623 Base-Backbone interact. energy: -0.123 local terms energy: -165.307697 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.560 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -606.345990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.345990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471038 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.003 local terms energy: -162.089354 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.913703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.913703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.188349 (E_RNA) where: Base-Base interactions energy: -428.946 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.608 local terms energy: -166.834619 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -547.146479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637395 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -143.073 Base-Backbone interact. energy: -2.323 local terms energy: -148.285087 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -41.120 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: 132 Temperature: 1.100000 Total energy: -564.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789392 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.477 local terms energy: -147.315072 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.944 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -534.434381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.053639 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -140.008 Base-Backbone interact. energy: 0.291 local terms energy: -143.412161 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -522.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994271 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -146.334 Base-Backbone interact. energy: -2.026 local terms energy: -136.691443 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -39.946 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -518.850155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.398566 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.945 local terms energy: -127.370968 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -505.734495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.734495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385647 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -140.871 Base-Backbone interact. energy: 0.308 local terms energy: -118.477318 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -39.468 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: 132 Temperature: 1.350000 Total energy: -461.517897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.517897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871029 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -122.824 Base-Backbone interact. energy: -0.496 local terms energy: -111.256222 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -616.455842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.455842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.870939 (E_RNA) where: Base-Base interactions energy: -454.599 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.004 local terms energy: -162.997016 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -596.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677463 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.000 local terms energy: -151.192426 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.933111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340594 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.394 local terms energy: -155.740041 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -551.873584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.799129 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -154.053 Base-Backbone interact. energy: -1.224 local terms energy: -135.471830 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -552.251108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.605228 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.951 local terms energy: -141.477059 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -538.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.662923 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -147.531 Base-Backbone interact. energy: 1.210 local terms energy: -146.272321 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 1.984 (S_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: 133 Temperature: 1.200000 Total energy: -544.909778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917856 (E_RNA) where: Base-Base interactions energy: -390.965 where: short stacking energy: -149.515 Base-Backbone interact. energy: 1.009 local terms energy: -155.961850 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -42.300 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -521.040155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.040155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705967 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.763 local terms energy: -138.344939 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -514.770909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.770909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.973922 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -144.139 Base-Backbone interact. energy: 0.031 local terms energy: -126.695166 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -460.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.506145 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.657 local terms energy: -121.216041 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 16.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -615.256170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.256170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.373711 (E_RNA) where: Base-Base interactions energy: -455.003 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.370493 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.558 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: 134 Temperature: 0.950000 Total energy: -611.164605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.164605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578498 (E_RNA) where: Base-Base interactions energy: -448.648 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.000 local terms energy: -164.193924 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -601.146563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.146563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519697 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.042 local terms energy: -167.046814 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -555.563526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514122 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -155.541 Base-Backbone interact. energy: 2.490 local terms energy: -145.707501 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -563.732877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345584 (E_RNA) where: Base-Base interactions energy: -427.962 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.532 local terms energy: -135.851396 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -527.196348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.732372 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -145.750 Base-Backbone interact. energy: 1.244 local terms energy: -133.091837 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -531.107245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.107245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.973895 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.042 local terms energy: -138.444292 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -524.020918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.020918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.737476 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -145.836 Base-Backbone interact. energy: 0.519 local terms energy: -131.064468 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -505.547956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.547956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.175492 (E_RNA) where: Base-Base interactions energy: -379.811 where: short stacking energy: -137.520 Base-Backbone interact. energy: 2.263 local terms energy: -130.255997 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -450.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.409182 (E_RNA) where: Base-Base interactions energy: -337.190 where: short stacking energy: -110.129 Base-Backbone interact. energy: 5.760 local terms energy: -127.141954 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -610.394447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.394447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970106 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.004 local terms energy: -163.783767 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -607.509096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.509096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.943017 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.001 local terms energy: -164.214177 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -51.542 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.221617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594860 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -160.281348 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -570.961729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442709 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.667 local terms energy: -147.565564 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -550.482770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637256 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -157.964 Base-Backbone interact. energy: 1.903 local terms energy: -144.241849 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -536.222834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.160579 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.686 local terms energy: -136.300154 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -546.203495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514903 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.541 local terms energy: -137.926813 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.600 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -521.249614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.249614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.445458 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -146.283 Base-Backbone interact. energy: 1.250 local terms energy: -128.933883 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -507.682815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.682815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316473 (E_RNA) where: Base-Base interactions energy: -366.614 where: short stacking energy: -132.124 Base-Backbone interact. energy: 0.401 local terms energy: -142.104078 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -458.665079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.660799 (E_RNA) where: Base-Base interactions energy: -337.505 where: short stacking energy: -132.382 Base-Backbone interact. energy: -1.589 local terms energy: -125.740369 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -616.715893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.715893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.834160 (E_RNA) where: Base-Base interactions energy: -455.435 where: short stacking energy: -177.033 Base-Backbone interact. energy: -0.001 local terms energy: -161.398352 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.425 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -613.572036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.572036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.435511 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.001 local terms energy: -166.677112 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -50.598 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -598.184642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691196 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.005 local terms energy: -162.209114 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -576.217881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941662 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.676 local terms energy: -150.460815 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -548.898467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202837 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -151.796 Base-Backbone interact. energy: 2.064 local terms energy: -150.974651 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -41.104 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -546.379535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744209 (E_RNA) where: Base-Base interactions energy: -411.669 where: short stacking energy: -158.807 Base-Backbone interact. energy: -2.067 local terms energy: -133.008891 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -533.665548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.389793 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.973 local terms energy: -136.599155 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -489.843256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.843256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127596 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -146.074 Base-Backbone interact. energy: -0.638 local terms energy: -102.713399 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -511.966998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.966998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723904 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -140.578 Base-Backbone interact. energy: 0.846 local terms energy: -130.407889 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -452.285998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.285998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.764862 (E_RNA) where: Base-Base interactions energy: -341.333 where: short stacking energy: -123.348 Base-Backbone interact. energy: 1.066 local terms energy: -117.286457 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -611.880764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.521618 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.042 local terms energy: -164.432347 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -52.930 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -605.171423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368857 (E_RNA) where: Base-Base interactions energy: -449.583 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.008 local terms energy: -155.777992 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -49.213 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: 137 Temperature: 1.000000 Total energy: -599.207197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409696 (E_RNA) where: Base-Base interactions energy: -442.221 where: short stacking energy: -169.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.490810 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -558.718469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266187 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -158.560 Base-Backbone interact. energy: 1.359 local terms energy: -143.983223 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -560.428252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.790581 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.216 local terms energy: -140.001881 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -529.512993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.512993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916838 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -143.219 Base-Backbone interact. energy: 0.011 local terms energy: -139.523542 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -541.364872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.815418 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -151.472 Base-Backbone interact. energy: -1.109 local terms energy: -140.027582 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -518.147670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.147670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954881 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -148.159 Base-Backbone interact. energy: 1.450 local terms energy: -129.248624 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.807 (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: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -475.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.702922 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -136.010 Base-Backbone interact. energy: -0.352 local terms energy: -122.051972 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -463.285839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.285839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.754053 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -135.547 Base-Backbone interact. energy: 0.493 local terms energy: -108.116920 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708733 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.000 local terms energy: -165.331823 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.365938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.365938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506145 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.015 local terms energy: -163.882668 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -615.093965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.322117 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -177.590 Base-Backbone interact. energy: -0.000 local terms energy: -170.693668 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.259 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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -564.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212709 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -151.808 Base-Backbone interact. energy: 1.094 local terms energy: -155.633552 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -40.799 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: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -564.962759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.962759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261002 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.326 local terms energy: -142.446618 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -527.195310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.195310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441465 (E_RNA) where: Base-Base interactions energy: -388.458 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.218 local terms energy: -143.765296 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -538.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969090 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -157.696 Base-Backbone interact. energy: 4.593 local terms energy: -132.832589 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -40.311 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -525.886588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.886588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.518216 (E_RNA) where: Base-Base interactions energy: -382.532 where: short stacking energy: -147.749 Base-Backbone interact. energy: 0.362 local terms energy: -144.348991 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -515.135576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.135576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014982 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -135.427 Base-Backbone interact. energy: 0.820 local terms energy: -134.480974 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -36.643 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -458.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.368269 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -127.507 Base-Backbone interact. energy: -0.583 local terms energy: -111.781185 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.892921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076893 (E_RNA) where: Base-Base interactions energy: -448.386 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.000 local terms energy: -160.690481 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.077 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.494614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.494614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102732 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.000 local terms energy: -169.999097 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.031369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181421 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.003 local terms energy: -148.460490 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -578.738408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.132033 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.692 local terms energy: -152.575187 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -541.615610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.615610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143508 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -152.527 Base-Backbone interact. energy: 1.151 local terms energy: -138.101210 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -544.494987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.587649 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.515 local terms energy: -140.649590 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -517.232971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.232971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.592236 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -153.984 Base-Backbone interact. energy: -1.801 local terms energy: -133.058628 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 4.359 (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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -529.286587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545400 (E_RNA) where: Base-Base interactions energy: -405.303 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.261 local terms energy: -123.981331 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -10.263 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -510.757483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316114 (E_RNA) where: Base-Base interactions energy: -380.638 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.505 local terms energy: -133.173783 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 3.559 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -461.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.306245 (E_RNA) where: Base-Base interactions energy: -344.530 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.442 local terms energy: -120.497505 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -613.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.698252 (E_RNA) where: Base-Base interactions energy: -446.084 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.000 local terms energy: -167.613703 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.897 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -605.008357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.325259 (E_RNA) where: Base-Base interactions energy: -442.241 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.001 local terms energy: -163.946399 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -570.893196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.893196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.176067 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.114 local terms energy: -155.034460 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -598.519444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994139 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -157.686447 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.020 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -552.418288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.418288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748509 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -151.933 Base-Backbone interact. energy: 2.465 local terms energy: -144.598849 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -41.619 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -540.367417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709851 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -153.461 Base-Backbone interact. energy: -1.924 local terms energy: -134.813301 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 2.342 (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: 140 Temperature: 1.200000 Total energy: -542.198699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.180275 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.150 local terms energy: -140.752803 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -516.436932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964847 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -147.587 Base-Backbone interact. energy: 1.392 local terms energy: -120.390189 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -39.336 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -506.869575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152698 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.116 local terms energy: -137.309845 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 2.283 (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: 140 Temperature: 1.350000 Total energy: -463.423800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.423800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.727543 (E_RNA) where: Base-Base interactions energy: -346.090 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.093 local terms energy: -123.543954 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -35.222 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: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993011 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.000 local terms energy: -157.362178 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -588.962760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191212 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.109 local terms energy: -155.095412 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.067242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236677 (E_RNA) where: Base-Base interactions energy: -441.934 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -149.193680 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.515956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666033 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -157.335286 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -541.814725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115333 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -151.120 Base-Backbone interact. energy: 1.566 local terms energy: -145.473805 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -542.449228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.222700 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -146.183 Base-Backbone interact. energy: 1.620 local terms energy: -147.457849 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -536.358052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.358052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.406684 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -151.577 Base-Backbone interact. energy: 0.441 local terms energy: -133.461468 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -519.181148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.181148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.485512 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -148.145 Base-Backbone interact. energy: 0.342 local terms energy: -134.379203 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -500.902136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.902136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.259658 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.138 local terms energy: -128.183929 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -480.210814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.210814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.430156 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -132.291 Base-Backbone interact. energy: -0.359 local terms energy: -122.420354 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -596.264137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.264137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687386 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.310 local terms energy: -162.306906 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -604.782053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.782053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977008 (E_RNA) where: Base-Base interactions energy: -440.920 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.003 local terms energy: -164.054516 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -601.796464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.796464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219103 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -177.682 Base-Backbone interact. energy: -0.245 local terms energy: -161.008493 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -587.473194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971963 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.008 local terms energy: -152.419994 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.034 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -547.014604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.014604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338837 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -154.230 Base-Backbone interact. energy: 0.139 local terms energy: -140.283087 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -43.432 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: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -537.819548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.819548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233878 (E_RNA) where: Base-Base interactions energy: -398.938 where: short stacking energy: -146.273 Base-Backbone interact. energy: 0.744 local terms energy: -140.039907 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -536.628319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.628319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.872411 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -145.819 Base-Backbone interact. energy: 2.510 local terms energy: -136.686308 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -531.003291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.003291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.413809 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.174 local terms energy: -129.288723 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -489.337965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.337965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.595865 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.393 local terms energy: -118.292929 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -508.775318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579123 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.495 local terms energy: -122.117492 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 3.804 (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: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -589.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.729442 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.448 local terms energy: -154.363761 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.895217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.070405 (E_RNA) where: Base-Base interactions energy: -451.760 where: short stacking energy: -175.649 Base-Backbone interact. energy: -0.002 local terms energy: -148.734152 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.108417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339095 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.003 local terms energy: -165.082624 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.016532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.179853 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.041 local terms energy: -150.352761 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -539.594090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.594090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.041404 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.649 local terms energy: -140.710448 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -546.460725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.953235 (E_RNA) where: Base-Base interactions energy: -402.675 where: short stacking energy: -159.962 Base-Backbone interact. energy: -0.447 local terms energy: -143.830974 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -530.129289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.433826 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -151.630 Base-Backbone interact. energy: 2.189 local terms energy: -141.888052 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -505.473968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.734191 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.363 local terms energy: -127.564816 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -502.921268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.725859 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -153.484 Base-Backbone interact. energy: 5.287 local terms energy: -117.745153 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -495.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.840574 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -131.187 Base-Backbone interact. energy: 1.407 local terms energy: -131.890527 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 4.312 (S_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: 144 Temperature: 0.900000 Total energy: -614.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.939987 (E_RNA) where: Base-Base interactions energy: -447.820 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.003 local terms energy: -167.116923 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -51.393 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -582.378657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.378657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729139 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.417 local terms energy: -148.337695 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -611.894250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.894250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298931 (E_RNA) where: Base-Base interactions energy: -449.855 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.000 local terms energy: -162.571609 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -601.173180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519919 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.001 local terms energy: -165.761155 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.672 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -550.357297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632557 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -155.857 Base-Backbone interact. energy: 1.199 local terms energy: -135.640840 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.525663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.134759 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.403 local terms energy: -138.831822 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -521.693578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.347921 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -143.598 Base-Backbone interact. energy: 4.412 local terms energy: -136.341298 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -513.522666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.259959 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -146.053 Base-Backbone interact. energy: 0.153 local terms energy: -133.553309 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.857 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -510.690509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.302725 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -140.675 Base-Backbone interact. energy: 3.464 local terms energy: -129.637554 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -40.542 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -481.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.794055 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -139.433 Base-Backbone interact. energy: -0.566 local terms energy: -117.686402 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.389970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.389970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.936518 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.006 local terms energy: -170.905357 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -604.433899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707571 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.010 local terms energy: -172.766972 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -576.053827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332634 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.187 local terms energy: -156.266043 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -43.677 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -591.977183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083642 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.041 local terms energy: -160.826702 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -548.299391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815250 (E_RNA) where: Base-Base interactions energy: -398.401 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.931 local terms energy: -149.483728 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -39.266 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.460533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845987 (E_RNA) where: Base-Base interactions energy: -399.611 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.904 local terms energy: -140.330558 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -526.354080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.354080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.235340 (E_RNA) where: Base-Base interactions energy: -400.141 where: short stacking energy: -142.517 Base-Backbone interact. energy: 3.406 local terms energy: -130.499896 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -522.869621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.765485 (E_RNA) where: Base-Base interactions energy: -395.008 where: short stacking energy: -145.507 Base-Backbone interact. energy: -0.074 local terms energy: -128.683564 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -506.167876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.167876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.840075 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -148.228 Base-Backbone interact. energy: 1.559 local terms energy: -124.828768 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -479.801990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.801990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839796 (E_RNA) where: Base-Base interactions energy: -368.060 where: short stacking energy: -137.404 Base-Backbone interact. energy: -0.578 local terms energy: -112.201902 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -600.651080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.651080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852260 (E_RNA) where: Base-Base interactions energy: -444.907 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.007 local terms energy: -157.831904 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448987 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.613657 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162908 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.123 local terms energy: -161.454898 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.797766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079448 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.318 local terms energy: -155.086511 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -538.237380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785663 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -146.037 Base-Backbone interact. energy: -1.046 local terms energy: -148.110955 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -533.009601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.009601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.026198 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.886 local terms energy: -154.567085 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -534.880643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708830 (E_RNA) where: Base-Base interactions energy: -396.383 where: short stacking energy: -147.051 Base-Backbone interact. energy: -1.522 local terms energy: -137.803528 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.398 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -519.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183845 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -140.888 Base-Backbone interact. energy: -1.534 local terms energy: -134.460067 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -42.389 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -508.777920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.777920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.379408 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -140.554 Base-Backbone interact. energy: -1.906 local terms energy: -125.629223 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -491.618002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.720523 (E_RNA) where: Base-Base interactions energy: -368.428 where: short stacking energy: -140.894 Base-Backbone interact. energy: 1.609 local terms energy: -129.902125 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.952582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060707 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -171.841 Base-Backbone interact. energy: -0.005 local terms energy: -166.171219 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -598.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488686 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.280 local terms energy: -157.588162 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.042 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.630807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810889 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.002 local terms energy: -152.710656 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -50.218 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -570.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704890 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.322 local terms energy: -148.630976 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -534.222896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464470 (E_RNA) where: Base-Base interactions energy: -391.639 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.028 local terms energy: -148.797547 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 6.242 (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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -529.659409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529204 (E_RNA) where: Base-Base interactions energy: -393.138 where: short stacking energy: -146.513 Base-Backbone interact. energy: 2.039 local terms energy: -139.430303 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -535.134404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.794323 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.316 local terms energy: -136.027420 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -521.652438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.652438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931509 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.326 local terms energy: -145.263233 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -521.326826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.223404 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -145.162 Base-Backbone interact. energy: -2.065 local terms energy: -130.885129 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -482.992327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.354930 (E_RNA) where: Base-Base interactions energy: -373.058 where: short stacking energy: -141.868 Base-Backbone interact. energy: 2.134 local terms energy: -118.430975 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 6.363 (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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.669444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.669444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154642 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.122 local terms energy: -165.764585 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -603.057111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377525 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.289 local terms energy: -161.681953 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.284 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -575.767336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015752 (E_RNA) where: Base-Base interactions energy: -421.223 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.307 local terms energy: -156.749219 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -597.619426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.619426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644727 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.041 local terms energy: -155.839302 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -535.139164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.139164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698985 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -147.040 Base-Backbone interact. energy: 1.217 local terms energy: -130.442591 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.419 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -532.083685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.083685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968470 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -149.286 Base-Backbone interact. energy: -1.173 local terms energy: -134.920226 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -531.030628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.030628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.045777 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.310 local terms energy: -142.893548 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -532.340810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706729 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -148.619 Base-Backbone interact. energy: 1.169 local terms energy: -135.407415 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -506.467636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229982 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -146.457 Base-Backbone interact. energy: 1.715 local terms energy: -124.479442 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -487.483711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.483711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802315 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -141.949 Base-Backbone interact. energy: -0.661 local terms energy: -120.263442 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.270139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.270139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448974 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -164.694293 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -609.604990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.604990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.075394 (E_RNA) where: Base-Base interactions energy: -449.971 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -160.103138 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -51.106 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -583.008245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248711 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.197 local terms energy: -153.111067 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -583.709410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123106 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.003 local terms energy: -155.607446 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -542.933481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181941 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.311 local terms energy: -139.335852 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 3.248 (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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -526.793525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527384 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.610 local terms energy: -132.976490 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -534.045728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998533 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.482 local terms energy: -136.303994 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -533.025525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819981 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.630 local terms energy: -131.536077 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -507.361574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.361574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014976 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -143.720 Base-Backbone interact. energy: -0.795 local terms energy: -127.860499 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -35.253 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -491.639392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.480767 (E_RNA) where: Base-Base interactions energy: -354.078 where: short stacking energy: -134.594 Base-Backbone interact. energy: -0.832 local terms energy: -139.570638 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 2.841 (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: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -614.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.434071 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.002 local terms energy: -177.523597 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -612.715447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.715447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184593 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.003 local terms energy: -173.278139 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -591.082935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.082935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723801 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.003 local terms energy: -153.628457 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -51.118 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -573.905893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.328133 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -157.869 Base-Backbone interact. energy: 1.356 local terms energy: -152.779196 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -42.814 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -542.462232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630530 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -155.250 Base-Backbone interact. energy: 2.323 local terms energy: -136.741369 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -533.116222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.751320 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -147.963 Base-Backbone interact. energy: -1.133 local terms energy: -142.127557 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.438 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -525.849981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679635 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -153.364 Base-Backbone interact. energy: 4.194 local terms energy: -134.400349 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -513.449960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.365485 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -143.674 Base-Backbone interact. energy: 0.222 local terms energy: -132.730358 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -484.513462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.513462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.050211 (E_RNA) where: Base-Base interactions energy: -364.738 where: short stacking energy: -136.904 Base-Backbone interact. energy: -1.122 local terms energy: -125.190162 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -487.193503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.193503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.099626 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.772 local terms energy: -112.868716 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -615.624791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.624791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.876410 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -174.483 Base-Backbone interact. energy: -0.293 local terms energy: -166.943918 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.570 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: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -607.954690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.954690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.336028 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -170.662 Base-Backbone interact. energy: -0.022 local terms energy: -170.581143 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -599.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678257 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.123 local terms energy: -160.615658 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -572.506740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.580619 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.433 local terms energy: -145.862808 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -45.565 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -546.024395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631719 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -148.246 Base-Backbone interact. energy: 3.035 local terms energy: -147.275817 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -542.938807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386023 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -155.812 Base-Backbone interact. energy: -1.121 local terms energy: -138.839279 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -495.294313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.294313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.652566 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -127.793 Base-Backbone interact. energy: 1.647 local terms energy: -136.519591 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 5.358 (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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -518.272200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.272200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.091320 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -145.276 Base-Backbone interact. energy: 2.028 local terms energy: -129.767851 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -505.970088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.970088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371430 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -139.807 Base-Backbone interact. energy: -1.226 local terms energy: -137.533767 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 3.401 (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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -491.182141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.182141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.927539 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.661 local terms energy: -127.725432 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -613.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.198338 (E_RNA) where: Base-Base interactions energy: -446.604 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.239 local terms energy: -167.355088 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.920 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -615.668048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.668048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865806 (E_RNA) where: Base-Base interactions energy: -451.452 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.000 local terms energy: -164.617451 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820013 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.577 local terms energy: -151.308564 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -586.700131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927060 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.081 local terms energy: -150.166108 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -546.789109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055601 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -149.805 Base-Backbone interact. energy: 2.894 local terms energy: -144.403101 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -537.736005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.525846 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.951 local terms energy: -139.262328 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -533.146197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.152961 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -148.333 Base-Backbone interact. energy: 2.231 local terms energy: -127.640469 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -497.418588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.418588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208956 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.431 local terms energy: -135.187512 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -499.037971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.037971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.852260 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -138.833 Base-Backbone interact. energy: 1.614 local terms energy: -127.112479 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -479.703644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.085188 (E_RNA) where: Base-Base interactions energy: -357.958 where: short stacking energy: -134.631 Base-Backbone interact. energy: -0.394 local terms energy: -122.733863 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.382 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -613.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890909 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.001 local terms energy: -164.960602 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -610.238127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.468064 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.292 local terms energy: -169.241370 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -573.422271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714654 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.481 local terms energy: -146.355143 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -589.143388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.143388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813670 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.002 local terms energy: -148.217136 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -548.092038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.092038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.804841 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -151.721 Base-Backbone interact. energy: -1.010 local terms energy: -145.801076 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -551.128029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.727191 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.362 local terms energy: -134.435174 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -528.455319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.455319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409313 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.248 local terms energy: -136.811829 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -510.846982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.846982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512648 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.607 local terms energy: -139.274553 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -499.325729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.325729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188300 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -127.529 Base-Backbone interact. energy: 0.048 local terms energy: -143.008074 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -502.533345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893792 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -131.512 Base-Backbone interact. energy: -0.322 local terms energy: -135.354115 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -607.831546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.366193 (E_RNA) where: Base-Base interactions energy: -446.543 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.094 local terms energy: -161.729474 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.738 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.693661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.928618 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.157371 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.054051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311140 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.167 local terms energy: -166.398556 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -564.353869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.548626 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -153.461 Base-Backbone interact. energy: -0.408 local terms energy: -142.527187 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -544.852200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.852200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.240178 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -152.853 Base-Backbone interact. energy: 1.649 local terms energy: -145.822218 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -553.477744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.921302 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.315 local terms energy: -141.190081 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -519.352837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.352837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312764 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -140.728 Base-Backbone interact. energy: 0.902 local terms energy: -137.645518 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -507.554490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813708 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -146.005 Base-Backbone interact. energy: -0.740 local terms energy: -123.180855 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -500.847875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.847875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.290322 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.868 local terms energy: -124.293318 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -498.501744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924456 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -140.258 Base-Backbone interact. energy: 0.689 local terms energy: -133.286210 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -611.707885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.707885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.837248 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.590 local terms energy: -171.150071 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -603.873904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.059945 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.000 local terms energy: -158.855926 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -49.678 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -605.783904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.391186 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.002 local terms energy: -164.506652 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -552.599152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.351341 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -155.884 Base-Backbone interact. energy: 2.806 local terms energy: -146.000240 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -558.512266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.512266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664787 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.504 local terms energy: -143.538993 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -546.454097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.454097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158524 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -148.703 Base-Backbone interact. energy: 1.374 local terms energy: -138.521169 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -38.333 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: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -510.502801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.502801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930837 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -139.166 Base-Backbone interact. energy: 0.048 local terms energy: -137.617312 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -511.406951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.406951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.856111 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -144.756 Base-Backbone interact. energy: 0.334 local terms energy: -123.524178 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -471.749907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.749907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064156 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -131.211 Base-Backbone interact. energy: 2.441 local terms energy: -115.210115 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -496.524242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.897046 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -149.215 Base-Backbone interact. energy: 2.193 local terms energy: -114.025514 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -606.097631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.214282 (E_RNA) where: Base-Base interactions energy: -449.218 where: short stacking energy: -168.643 Base-Backbone interact. energy: -0.000 local terms energy: -157.477477 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -603.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.177469 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -172.668 Base-Backbone interact. energy: -0.014 local terms energy: -159.864414 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -604.040460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.396210 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.002 local terms energy: -168.041008 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -561.378580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881380 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -158.431 Base-Backbone interact. energy: 0.971 local terms energy: -150.890351 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -43.002 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -551.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523539 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.760 local terms energy: -145.197857 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -556.862960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230024 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.344 local terms energy: -144.296474 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -520.046437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.538387 (E_RNA) where: Base-Base interactions energy: -385.978 where: short stacking energy: -138.971 Base-Backbone interact. energy: 1.778 local terms energy: -136.338594 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -520.989722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.804244 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.093 local terms energy: -128.560799 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -499.490159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438003 (E_RNA) where: Base-Base interactions energy: -371.045 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.694 local terms energy: -131.328612 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -454.235362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.235362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.591394 (E_RNA) where: Base-Base interactions energy: -338.278 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.267 local terms energy: -118.045951 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -611.823833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.086235 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.290 local terms energy: -163.361540 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -605.460790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779821 (E_RNA) where: Base-Base interactions energy: -444.151 where: short stacking energy: -173.078 Base-Backbone interact. energy: -0.582 local terms energy: -161.047026 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.827 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: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.825204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.825204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122011 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -178.281 Base-Backbone interact. energy: -0.000 local terms energy: -154.673192 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.876 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -564.401237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.907931 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.814 local terms energy: -141.637719 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -547.326759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.631250 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -153.644 Base-Backbone interact. energy: 3.250 local terms energy: -138.794637 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -39.117 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: 157 Temperature: 1.150000 Total energy: -551.199872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.199872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566866 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.534 local terms energy: -140.218552 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -518.034923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.034923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.883581 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -143.028 Base-Backbone interact. energy: 0.727 local terms energy: -131.478429 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -506.536198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.536198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864842 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.026 local terms energy: -139.918382 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -490.204542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.249235 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -141.423 Base-Backbone interact. energy: -2.270 local terms energy: -132.451393 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -467.232951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.232951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.558951 (E_RNA) where: Base-Base interactions energy: -349.061 where: short stacking energy: -129.149 Base-Backbone interact. energy: 4.778 local terms energy: -129.275389 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.297367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.297367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.355868 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.261 local terms energy: -162.885685 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -51.056 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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.460560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001438 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.008 local terms energy: -160.135542 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -595.472648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837178 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.001 local terms energy: -154.698671 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -50.525 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -561.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437826 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -151.309 Base-Backbone interact. energy: 0.468 local terms energy: -149.428226 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -41.311 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -556.480607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.955244 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.438 local terms energy: -145.918974 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -530.392573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.856248 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.511 local terms energy: -133.714767 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.352916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.352916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354048 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.221 local terms energy: -142.890759 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -515.758179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.758179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967003 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -138.283 Base-Backbone interact. energy: -1.437 local terms energy: -139.827784 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -35.502 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: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -480.756503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.756503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.330798 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -130.598 Base-Backbone interact. energy: -0.076 local terms energy: -131.882764 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -496.541952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.325788 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -134.794 Base-Backbone interact. energy: 2.109 local terms energy: -119.271016 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -38.581 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.734419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.734419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799235 (E_RNA) where: Base-Base interactions energy: -449.126 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.003 local terms energy: -161.670444 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -599.967153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.477940 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.003 local terms energy: -162.687089 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.560 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: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -600.830169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.375358 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.614509 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -563.081583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410786 (E_RNA) where: Base-Base interactions energy: -416.824 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.106 local terms energy: -146.480635 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -44.832 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -548.273325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.575119 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -154.319 Base-Backbone interact. energy: 1.422 local terms energy: -143.396887 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -43.284 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -518.739032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.028894 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -146.221 Base-Backbone interact. energy: -1.664 local terms energy: -139.050618 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.368340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.368340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.767785 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -136.789 Base-Backbone interact. energy: 0.068 local terms energy: -133.403316 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -493.953711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.953711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504316 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.192 local terms energy: -120.311238 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -510.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591218 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -135.104 Base-Backbone interact. energy: 0.520 local terms energy: -121.392467 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -38.166 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: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -490.111712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.111712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204559 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.087 local terms energy: -120.889999 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -603.392574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930923 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.850842 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.338 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -596.786839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820633 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.003 local terms energy: -163.088085 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361903 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.000 local terms energy: -165.980847 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -563.139073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.139073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592898 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -155.201 Base-Backbone interact. energy: 0.186 local terms energy: -139.995585 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -42.594 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: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -556.528714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181312 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -150.603 Base-Backbone interact. energy: 0.020 local terms energy: -138.749600 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -41.269 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -530.916499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.916499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733906 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -152.191 Base-Backbone interact. energy: 1.086 local terms energy: -130.299914 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -42.226 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: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -510.990987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.990987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.835583 (E_RNA) where: Base-Base interactions energy: -371.412 where: short stacking energy: -128.902 Base-Backbone interact. energy: -0.157 local terms energy: -140.266422 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -37.211 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -520.182376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.440894 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -145.900 Base-Backbone interact. energy: -1.546 local terms energy: -145.209720 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -516.633864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.633864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.921274 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.806 local terms energy: -125.437419 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -475.663094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.663094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.618243 (E_RNA) where: Base-Base interactions energy: -363.971 where: short stacking energy: -131.853 Base-Backbone interact. energy: 5.132 local terms energy: -117.779086 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.673872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.673872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.100897 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.042 local terms energy: -174.199535 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -49.744 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -594.295352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341590 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.415 local terms energy: -160.322051 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.840803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041129 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.042 local terms energy: -152.521337 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -51.157 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -553.591936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.591936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939947 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -155.963 Base-Backbone interact. energy: 3.325 local terms energy: -139.695916 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -563.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329086 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.551 local terms energy: -149.649071 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -545.712652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.712652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063776 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -148.296 Base-Backbone interact. energy: 1.380 local terms energy: -148.500542 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -521.947638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.947638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715528 (E_RNA) where: Base-Base interactions energy: -385.607 where: short stacking energy: -142.401 Base-Backbone interact. energy: 0.151 local terms energy: -137.258681 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.034 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -510.933744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758309 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -137.840 Base-Backbone interact. energy: 1.469 local terms energy: -133.562333 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -514.245243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.245243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.720455 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.678 local terms energy: -132.957857 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -493.625708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392988 (E_RNA) where: Base-Base interactions energy: -366.048 where: short stacking energy: -129.206 Base-Backbone interact. energy: 0.389 local terms energy: -128.734130 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -39.027 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -611.622567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.850800 (E_RNA) where: Base-Base interactions energy: -449.686 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.002 local terms energy: -162.163113 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -600.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437350 (E_RNA) where: Base-Base interactions energy: -445.000 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.157 local terms energy: -155.747755 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -595.633374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951732 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.002 local terms energy: -161.809381 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -557.165520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852025 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -143.877 Base-Backbone interact. energy: -1.522 local terms energy: -153.848537 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -552.147587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586425 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -159.542 Base-Backbone interact. energy: 0.408 local terms energy: -139.235959 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -548.175199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496601 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -145.784 Base-Backbone interact. energy: -1.501 local terms energy: -139.515732 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -526.291086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960176 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.523 local terms energy: -144.544190 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 8.669 (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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -508.593396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931021 (E_RNA) where: Base-Base interactions energy: -373.083 where: short stacking energy: -136.368 Base-Backbone interact. energy: 0.024 local terms energy: -135.872659 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -38.074 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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -520.116061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.884521 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -146.460 Base-Backbone interact. energy: 2.143 local terms energy: -129.642940 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -41.058 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -498.493899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668990 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -145.457 Base-Backbone interact. energy: 4.030 local terms energy: -130.209648 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -613.139728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.139728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.213592 (E_RNA) where: Base-Base interactions energy: -452.178 where: short stacking energy: -178.186 Base-Backbone interact. energy: -0.001 local terms energy: -161.033992 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.752 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -599.461221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.461221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976905 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.021 local terms energy: -162.937519 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.844653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.347615 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.216 local terms energy: -159.499079 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -547.351410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.351410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.814797 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -149.564 Base-Backbone interact. energy: 1.627 local terms energy: -147.137548 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -41.871 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -537.707354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491978 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.066 local terms energy: -132.014424 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.889 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -524.408824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.961629 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -146.632 Base-Backbone interact. energy: -0.728 local terms energy: -134.362339 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -547.137071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844370 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -152.495 Base-Backbone interact. energy: 0.065 local terms energy: -146.576356 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 1.707 (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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -489.177884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722712 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -136.090 Base-Backbone interact. energy: -1.550 local terms energy: -105.667292 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -511.214903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.653188 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -145.258 Base-Backbone interact. energy: -0.432 local terms energy: -120.267897 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -494.393275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.393275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.250397 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -137.643 Base-Backbone interact. energy: -1.354 local terms energy: -132.772843 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -611.613434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.613434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.731590 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -175.929 Base-Backbone interact. energy: -0.004 local terms energy: -167.763209 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -613.057147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.057147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.266363 (E_RNA) where: Base-Base interactions energy: -454.935 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.003 local terms energy: -158.328243 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.902075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.902075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995302 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -163.699 Base-Backbone interact. energy: 0.286 local terms energy: -164.493209 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -558.362780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.612993 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.649 local terms energy: -143.542884 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -40.621 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: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -541.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413434 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.774 local terms energy: -135.546273 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -37.384 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -551.251746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865276 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -159.443 Base-Backbone interact. energy: 0.844 local terms energy: -136.364165 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -40.478 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -540.285786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808975 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -144.849 Base-Backbone interact. energy: -0.539 local terms energy: -134.059009 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.869 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -519.509630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701299 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -139.065 Base-Backbone interact. energy: -1.899 local terms energy: -138.404591 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -493.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454476 (E_RNA) where: Base-Base interactions energy: -368.894 where: short stacking energy: -134.072 Base-Backbone interact. energy: 1.351 local terms energy: -131.911770 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -489.691777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378640 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -141.102 Base-Backbone interact. energy: 1.125 local terms energy: -108.861530 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -598.859610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188164 (E_RNA) where: Base-Base interactions energy: -448.547 where: short stacking energy: -172.968 Base-Backbone interact. energy: -0.018 local terms energy: -151.231700 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -603.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404588 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.042 local terms energy: -170.371113 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -599.115210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551366 (E_RNA) where: Base-Base interactions energy: -445.532 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.000 local terms energy: -154.753535 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -555.041783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820489 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -154.267 Base-Backbone interact. energy: 1.510 local terms energy: -157.929068 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 2.779 (S_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: 165 Temperature: 1.100000 Total energy: -538.566919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.566919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815424 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -146.261 Base-Backbone interact. energy: 3.311 local terms energy: -140.283715 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -546.361394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195258 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.310 local terms energy: -141.810446 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -535.154479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.154479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994331 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.898 local terms energy: -144.152882 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.730 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -516.379960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517889 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.088 local terms energy: -138.817873 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -507.629314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.629314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891417 (E_RNA) where: Base-Base interactions energy: -361.838 where: short stacking energy: -130.651 Base-Backbone interact. energy: -0.748 local terms energy: -151.305516 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -523.141457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256517 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.506 local terms energy: -143.924067 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.508581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839934 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.008 local terms energy: -161.769534 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.502281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794775 (E_RNA) where: Base-Base interactions energy: -446.841 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.009 local terms energy: -160.533778 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -607.387667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.387667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730135 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.001 local terms energy: -168.664458 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -557.704826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.642228 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -150.294 Base-Backbone interact. energy: 0.327 local terms energy: -154.007358 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -534.411723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148188 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -149.128 Base-Backbone interact. energy: 0.011 local terms energy: -132.537424 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -556.778544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.343922 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.620 local terms energy: -139.848579 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -547.958771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.958771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377251 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -143.558 Base-Backbone interact. energy: -2.297 local terms energy: -147.147595 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -519.647442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.647442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245546 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.190 local terms energy: -150.045734 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -497.351704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.351704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612647 (E_RNA) where: Base-Base interactions energy: -361.827 where: short stacking energy: -141.598 Base-Backbone interact. energy: 3.124 local terms energy: -141.909722 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -510.303067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.303067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.558713 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -144.154 Base-Backbone interact. energy: 2.698 local terms energy: -125.101010 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -615.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.234900 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -168.692 Base-Backbone interact. energy: 0.077 local terms energy: -163.698041 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -604.541190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.982388 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.000 local terms energy: -165.167150 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.472710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939673 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.004 local terms energy: -157.707615 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -52.400 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -548.377387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.377387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.621916 (E_RNA) where: Base-Base interactions energy: -414.390 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.122 local terms energy: -137.109418 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.164 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: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -542.502858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520806 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.342 local terms energy: -138.301329 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -557.094181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608886 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.598 local terms energy: -129.747302 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -519.507982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.789105 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -146.160 Base-Backbone interact. energy: 1.047 local terms energy: -134.739728 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.281 (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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -524.486101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902211 (E_RNA) where: Base-Base interactions energy: -384.541 where: short stacking energy: -139.832 Base-Backbone interact. energy: -1.033 local terms energy: -139.327707 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -38.920 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -515.376350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571016 (E_RNA) where: Base-Base interactions energy: -387.755 where: short stacking energy: -136.864 Base-Backbone interact. energy: 0.244 local terms energy: -129.059982 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -505.409929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.409929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.164130 (E_RNA) where: Base-Base interactions energy: -382.551 where: short stacking energy: -151.893 Base-Backbone interact. energy: 2.201 local terms energy: -127.814231 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -611.965772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.965772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176910 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.157 local terms energy: -164.336715 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -599.474924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966523 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.005 local terms energy: -165.382995 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -596.400785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.494576 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.003 local terms energy: -156.266750 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -545.028100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269680 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.208 local terms energy: -141.612006 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -558.724784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848010 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.402 local terms energy: -150.975312 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -545.999822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.796970 (E_RNA) where: Base-Base interactions energy: -397.069 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.613 local terms energy: -149.115070 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -513.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357943 (E_RNA) where: Base-Base interactions energy: -395.821 where: short stacking energy: -141.891 Base-Backbone interact. energy: 0.142 local terms energy: -118.679047 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -518.001186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362562 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -150.490 Base-Backbone interact. energy: 1.767 local terms energy: -123.764308 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -40.370 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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -514.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.883549 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -146.838 Base-Backbone interact. energy: 1.764 local terms energy: -128.207801 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -484.163382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.732666 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -140.503 Base-Backbone interact. energy: 2.086 local terms energy: -127.822189 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -608.331902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.354229 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.004 local terms energy: -167.143659 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -605.056923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.335512 (E_RNA) where: Base-Base interactions energy: -440.910 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.005 local terms energy: -165.485061 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -602.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936056 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.004 local terms energy: -161.783372 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -566.811436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.393145 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.997 local terms energy: -151.338128 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -45.275 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -538.055434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.819715 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -151.013 Base-Backbone interact. energy: 0.173 local terms energy: -142.451964 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -531.726846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.726846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.719862 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -150.903 Base-Backbone interact. energy: 0.381 local terms energy: -131.122553 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -533.907673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.311671 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.730 local terms energy: -139.963707 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -521.945866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.945866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.330238 (E_RNA) where: Base-Base interactions energy: -389.425 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.544 local terms energy: -133.361302 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -504.381767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.381767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.938908 (E_RNA) where: Base-Base interactions energy: -377.856 where: short stacking energy: -144.585 Base-Backbone interact. energy: 4.173 local terms energy: -131.256535 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -502.358070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.358070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.959194 (E_RNA) where: Base-Base interactions energy: -373.196 where: short stacking energy: -140.541 Base-Backbone interact. energy: 4.194 local terms energy: -133.956736 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.495643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.578810 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.007 local terms energy: -161.788292 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -614.881993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.881993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.947431 (E_RNA) where: Base-Base interactions energy: -446.707 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.000 local terms energy: -168.240411 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.533 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -598.641420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.505506 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.001 local terms energy: -154.688572 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -573.196931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026033 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.987 local terms energy: -146.873071 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -555.361011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885960 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -156.778 Base-Backbone interact. energy: 0.065 local terms energy: -133.199836 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -525.623404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918444 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -140.509 Base-Backbone interact. energy: 1.057 local terms energy: -144.819378 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -40.310 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -523.703682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.703682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.440842 (E_RNA) where: Base-Base interactions energy: -385.114 where: short stacking energy: -146.355 Base-Backbone interact. energy: -1.856 local terms energy: -137.471076 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -530.512575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709938 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -150.980 Base-Backbone interact. energy: 0.903 local terms energy: -132.666143 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -43.299 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: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -507.497153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.497153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.277444 (E_RNA) where: Base-Base interactions energy: -379.601 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.454 local terms energy: -128.222213 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -518.588621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.562467 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -144.654 Base-Backbone interact. energy: 3.630 local terms energy: -134.487159 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 2.974 (S_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: 171 Temperature: 0.900000 Total energy: -609.417971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.417971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.839451 (E_RNA) where: Base-Base interactions energy: -446.460 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.279 local terms energy: -163.545477 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -611.438875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.438875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.576539 (E_RNA) where: Base-Base interactions energy: -444.200 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.001 local terms energy: -170.424827 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -608.194087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.194087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519519 (E_RNA) where: Base-Base interactions energy: -447.107 where: short stacking energy: -175.742 Base-Backbone interact. energy: -0.001 local terms energy: -161.465845 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -579.551418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010993 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.287 local terms energy: -154.253699 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -46.526 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: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -547.295202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.295202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959084 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -148.537 Base-Backbone interact. energy: 1.815 local terms energy: -144.171520 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -535.482790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224800 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -149.483 Base-Backbone interact. energy: 0.511 local terms energy: -135.070387 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -528.556813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.187308 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -146.775 Base-Backbone interact. energy: 0.805 local terms energy: -143.407950 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -517.641254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.222755 (E_RNA) where: Base-Base interactions energy: -374.847 where: short stacking energy: -140.542 Base-Backbone interact. energy: -1.167 local terms energy: -142.209231 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -37.324 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -496.629432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.629432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.295867 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -144.151 Base-Backbone interact. energy: -1.297 local terms energy: -124.612090 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -510.375045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.375045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967697 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -137.552 Base-Backbone interact. energy: 0.561 local terms energy: -133.659268 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.582 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.905015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.905015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962473 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.165 local terms energy: -169.985383 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -606.298975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.298975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466432 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.001 local terms energy: -160.819903 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.215 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -584.397320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777612 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.908 local terms energy: -158.910617 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.895 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -586.874798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305120 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.069 local terms energy: -162.575552 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.371 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -552.907746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277272 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -154.286 Base-Backbone interact. energy: 7.788 local terms energy: -138.056923 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -40.530 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: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -537.460533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.460533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485254 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.257 local terms energy: -141.575040 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -516.808232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.808232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098340 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -143.633 Base-Backbone interact. energy: 0.449 local terms energy: -133.106520 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.720142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095442 (E_RNA) where: Base-Base interactions energy: -388.666 where: short stacking energy: -144.964 Base-Backbone interact. energy: 1.282 local terms energy: -124.711449 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -511.770800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.770800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.394094 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -141.850 Base-Backbone interact. energy: 2.432 local terms energy: -126.256702 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -39.249 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -504.424912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.166020 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -144.264 Base-Backbone interact. energy: 1.463 local terms energy: -127.235544 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -40.938 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -616.130348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.130348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255889 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.006 local terms energy: -164.604527 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.514 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -594.575441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984681 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.153 local terms energy: -160.134452 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -601.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786046 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.000 local terms energy: -166.543392 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -602.927283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260919 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.001 local terms energy: -160.381074 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -546.143257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.143257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069790 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -137.734 Base-Backbone interact. energy: -1.005 local terms energy: -149.988574 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -535.704538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.704538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444368 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -145.704 Base-Backbone interact. energy: -0.914 local terms energy: -130.943621 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -509.973579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.973579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579534 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -150.320 Base-Backbone interact. energy: 0.366 local terms energy: -128.556510 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 2.606 (S_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: 173 Temperature: 1.250000 Total energy: -525.653164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.653164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390143 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -149.644 Base-Backbone interact. energy: 2.215 local terms energy: -131.110194 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -514.081599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.081599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.050903 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -141.157 Base-Backbone interact. energy: 0.443 local terms energy: -125.547371 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -495.767267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.767267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.529624 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.577 local terms energy: -115.718607 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -614.783068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886350 (E_RNA) where: Base-Base interactions energy: -447.457 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.008 local terms energy: -167.421423 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.515 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -591.077448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448840 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.044 local terms energy: -155.661041 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -597.505243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892657 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.017 local terms energy: -152.054698 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -604.149403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.149403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439260 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -176.652 Base-Backbone interact. energy: -0.000 local terms energy: -157.637092 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -546.268219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622030 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -156.602 Base-Backbone interact. energy: 1.208 local terms energy: -141.587740 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -545.338551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378362 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -151.363 Base-Backbone interact. energy: 2.838 local terms energy: -146.307744 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -532.212566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.212566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.908208 (E_RNA) where: Base-Base interactions energy: -396.425 where: short stacking energy: -149.345 Base-Backbone interact. energy: 1.389 local terms energy: -137.871855 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -514.197328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.079736 (E_RNA) where: Base-Base interactions energy: -381.687 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.400 local terms energy: -135.992991 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 3.882 (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: 174 Temperature: 1.300000 Total energy: -509.075966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.075966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.216697 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -137.890 Base-Backbone interact. energy: -1.048 local terms energy: -138.747147 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -494.623657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.623657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512055 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -137.692 Base-Backbone interact. energy: -1.281 local terms energy: -131.465311 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -606.030610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.325517 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -174.277 Base-Backbone interact. energy: -0.000 local terms energy: -159.405910 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -609.596828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714811 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.004 local terms energy: -159.040730 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -52.321 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -596.588461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.588461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046169 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.457 local terms energy: -158.598728 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -595.619939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017121 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -168.385 Base-Backbone interact. energy: -0.001 local terms energy: -158.410057 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -535.890126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.890126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.546115 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -151.846 Base-Backbone interact. energy: -0.825 local terms energy: -130.404304 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -544.316895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943192 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -154.716 Base-Backbone interact. energy: 0.492 local terms energy: -135.473842 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -38.618 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -531.826917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.826917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982572 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.203 local terms energy: -136.281511 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -519.689002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.689002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.910697 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -136.114 Base-Backbone interact. energy: 3.766 local terms energy: -143.697414 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -505.238148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.238148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.992706 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.838 local terms energy: -122.900405 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -498.136706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.136706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.655143 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.059 local terms energy: -123.815415 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -612.094146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.094146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.349546 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.000 local terms energy: -166.599794 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -52.093 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -598.369564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.369564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519615 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.001 local terms energy: -145.679680 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -611.709598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.834540 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -174.234 Base-Backbone interact. energy: -0.001 local terms energy: -165.878085 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -574.178879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696702 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.514 local terms energy: -146.366796 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -532.410919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.410919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.877643 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -145.313 Base-Backbone interact. energy: 0.682 local terms energy: -136.681836 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -537.357280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957029 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -149.304 Base-Backbone interact. energy: 5.184 local terms energy: -131.915977 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -39.354 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -516.412379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865795 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -146.244 Base-Backbone interact. energy: 5.256 local terms energy: -132.849497 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -514.057105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.057105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.630982 (E_RNA) where: Base-Base interactions energy: -381.633 where: short stacking energy: -142.336 Base-Backbone interact. energy: 3.788 local terms energy: -137.786313 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.574 (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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -525.356420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.356420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079373 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.662 local terms energy: -129.606197 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.008 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -492.521721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787894 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.856 local terms energy: -119.297332 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -37.038 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -618.459713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.459713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.712825 (E_RNA) where: Base-Base interactions energy: -454.278 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.411 local terms energy: -164.023545 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.354 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: 177 Temperature: 0.950000 Total energy: -610.419657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678407 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.555483 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -600.840335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.200596 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.002 local terms energy: -168.063504 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -568.752222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.752222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980015 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.616 local terms energy: -153.267737 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -540.033382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402235 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -149.173 Base-Backbone interact. energy: 2.238 local terms energy: -137.059912 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -533.105286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.105286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581832 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.359 local terms energy: -146.041484 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -533.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.584756 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -140.654 Base-Backbone interact. energy: -0.788 local terms energy: -145.811312 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -517.361765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126676 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -146.888 Base-Backbone interact. energy: 1.469 local terms energy: -132.051253 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -505.354628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.354628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107738 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -139.192 Base-Backbone interact. energy: 2.240 local terms energy: -134.811466 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 3.753 (S_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: -489.282679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.282679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.006850 (E_RNA) where: Base-Base interactions energy: -356.903 where: short stacking energy: -129.688 Base-Backbone interact. energy: 3.506 local terms energy: -139.609375 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -617.937556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.937556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.298165 (E_RNA) where: Base-Base interactions energy: -454.955 where: short stacking energy: -174.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.251742 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -608.373035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.026201 (E_RNA) where: Base-Base interactions energy: -448.099 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.002 local terms energy: -161.175360 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -578.529833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.529833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.213313 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.007 local terms energy: -149.119318 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.683 (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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -582.036430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442469 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.542 local terms energy: -156.213218 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -545.324059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.312701 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -150.855 Base-Backbone interact. energy: -2.073 local terms energy: -143.673127 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 5.989 (S_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: 178 Temperature: 1.150000 Total energy: -532.505657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.596804 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.089 local terms energy: -142.290849 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 3.091 (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: 178 Temperature: 1.200000 Total energy: -532.197706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.197706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503491 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -135.635 Base-Backbone interact. energy: 0.581 local terms energy: -141.202130 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -37.383 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -503.894796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.894796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.892712 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -136.016 Base-Backbone interact. energy: -0.787 local terms energy: -122.131716 where: bonds (distance) C4'-P energy: -9.794 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -516.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081004 (E_RNA) where: Base-Base interactions energy: -387.187 where: short stacking energy: -146.010 Base-Backbone interact. energy: 3.858 local terms energy: -134.751758 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -485.682231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.470896 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -133.371 Base-Backbone interact. energy: 2.658 local terms energy: -125.360944 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 3.789 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.298689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.433401 (E_RNA) where: Base-Base interactions energy: -452.936 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.005 local terms energy: -157.492616 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.981293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125777 (E_RNA) where: Base-Base interactions energy: -449.041 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.003 local terms energy: -159.082510 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.612 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -587.010402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212495 (E_RNA) where: Base-Base interactions energy: -444.347 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.002 local terms energy: -143.085365 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -544.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.613944 (E_RNA) where: Base-Base interactions energy: -388.334 where: short stacking energy: -145.644 Base-Backbone interact. energy: 0.235 local terms energy: -157.514857 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -562.659246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982409 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.355 local terms energy: -149.590627 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -531.989639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.989639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149006 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -147.781 Base-Backbone interact. energy: 2.761 local terms energy: -135.335442 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 2.159 (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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -540.070486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.070486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282804 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -152.334 Base-Backbone interact. energy: 0.362 local terms energy: -149.195205 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -519.347325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.347325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.973114 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -143.771 Base-Backbone interact. energy: 0.627 local terms energy: -137.255552 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -512.997703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.997703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482284 (E_RNA) where: Base-Base interactions energy: -380.380 where: short stacking energy: -144.681 Base-Backbone interact. energy: 3.353 local terms energy: -137.455048 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -485.676276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.676276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554938 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -140.364 Base-Backbone interact. energy: 0.393 local terms energy: -122.760294 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -616.117607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.117607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.273539 (E_RNA) where: Base-Base interactions energy: -446.815 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.017 local terms energy: -170.027573 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.558671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651956 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.241 local terms energy: -161.540756 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.833 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.572885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.572885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.780327 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -154.283 Base-Backbone interact. energy: -1.083 local terms energy: -152.358825 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -40.150 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: 180 Temperature: 1.050000 Total energy: -588.837461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.088232 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.158 local terms energy: -149.441896 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -553.598069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.598069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785560 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -145.445 Base-Backbone interact. energy: 1.661 local terms energy: -144.578043 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.701 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -558.531389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.153082 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.459 local terms energy: -147.601820 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -535.473947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.820689 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.343 local terms energy: -132.004132 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -506.333483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.333483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.623257 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -150.937 Base-Backbone interact. energy: 6.785 local terms energy: -122.978039 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -503.601159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.665163 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -136.121 Base-Backbone interact. energy: 0.338 local terms energy: -129.971036 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -529.758642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.758642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.263126 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -149.404 Base-Backbone interact. energy: 1.451 local terms energy: -136.280466 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -611.341036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799070 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -174.116 Base-Backbone interact. energy: -0.090 local terms energy: -167.938987 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.843 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -568.990504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310362 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.282 local terms energy: -153.648237 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.810668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055412 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.000 local terms energy: -155.272354 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.069 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -590.140759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653478 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -152.655253 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -547.433106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.433106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513623 (E_RNA) where: Base-Base interactions energy: -417.451 where: short stacking energy: -154.133 Base-Backbone interact. energy: 3.044 local terms energy: -134.107219 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -541.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372276 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -141.374 Base-Backbone interact. energy: -0.321 local terms energy: -148.745421 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -536.844846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.546532 (E_RNA) where: Base-Base interactions energy: -403.106 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.451 local terms energy: -133.989584 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -488.144642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.037592 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -138.316 Base-Backbone interact. energy: 1.558 local terms energy: -129.805262 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -505.817587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.817587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.455308 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -145.438 Base-Backbone interact. energy: 1.904 local terms energy: -127.120539 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -514.374397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.374397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025097 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -147.869 Base-Backbone interact. energy: 2.947 local terms energy: -124.554837 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -575.864281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086004 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -156.335 Base-Backbone interact. energy: 2.345 local terms energy: -152.245192 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -611.392913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.392913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.475067 (E_RNA) where: Base-Base interactions energy: -440.491 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.007 local terms energy: -170.977012 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -52.002 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -606.263039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.605402 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.004 local terms energy: -158.951897 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -590.509590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.509590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732053 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.006 local terms energy: -164.615640 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -551.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304859 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -155.264 Base-Backbone interact. energy: -1.128 local terms energy: -137.849121 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -544.542317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733548 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -146.130 Base-Backbone interact. energy: 0.352 local terms energy: -145.956420 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -544.872027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.313372 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.278 local terms energy: -143.846228 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -513.826395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.826395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.641559 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.701 local terms energy: -135.782115 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -523.127626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.127626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346210 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.858 local terms energy: -135.300416 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -36.674 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: 182 Temperature: 1.350000 Total energy: -502.820453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.820453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.771850 (E_RNA) where: Base-Base interactions energy: -369.691 where: short stacking energy: -133.828 Base-Backbone interact. energy: 0.024 local terms energy: -134.105497 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -580.768677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176863 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.289 local terms energy: -159.269949 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -607.736544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884327 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -176.730 Base-Backbone interact. energy: -0.000 local terms energy: -164.764871 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -599.396981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.625240 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.530726 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.271 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: 183 Temperature: 1.050000 Total energy: -586.712749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071804 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.002 local terms energy: -153.016248 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.717 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -536.935462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488083 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -144.778 Base-Backbone interact. energy: 0.810 local terms energy: -137.430979 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -41.241 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -554.017364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.017364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424223 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.086 local terms energy: -139.820023 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -45.146 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -531.711458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.935867 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -144.367 Base-Backbone interact. energy: 0.119 local terms energy: -136.885327 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -513.059404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.059404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330740 (E_RNA) where: Base-Base interactions energy: -382.175 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.750 local terms energy: -131.405207 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -525.544978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.367806 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -153.300 Base-Backbone interact. energy: 0.568 local terms energy: -137.545269 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -503.449854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.449854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.418320 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -139.955 Base-Backbone interact. energy: 1.274 local terms energy: -122.939049 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -616.830588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.830588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.334796 (E_RNA) where: Base-Base interactions energy: -452.617 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.295 local terms energy: -164.423132 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -566.699918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042290 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.720 local terms energy: -156.025387 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -594.475096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.818416 (E_RNA) where: Base-Base interactions energy: -439.470 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.123 local terms energy: -155.225415 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -47.847 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.801853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.801853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034423 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.025 local terms energy: -160.761544 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.196 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -574.012358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356757 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.655 local terms energy: -144.348698 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -541.593152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.593152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271632 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.343 local terms energy: -134.670117 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -37.543 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -530.820371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.820371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.279070 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.004 local terms energy: -138.234102 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -524.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.588066 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -145.836 Base-Backbone interact. energy: -1.176 local terms energy: -131.660318 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -512.796313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174115 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -139.999 Base-Backbone interact. energy: -0.523 local terms energy: -133.470694 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -494.206811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386189 (E_RNA) where: Base-Base interactions energy: -363.741 where: short stacking energy: -137.937 Base-Backbone interact. energy: 2.092 local terms energy: -138.737290 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -612.166821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.166821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327106 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.000 local terms energy: -161.838094 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -609.081960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.081960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335250 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.000 local terms energy: -169.656141 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -557.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097113 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -156.856 Base-Backbone interact. energy: 0.671 local terms energy: -147.571516 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -584.511641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.927838 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.358 local terms energy: -155.367669 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -51.875 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: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -573.981164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361347 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.486 local terms energy: -149.265679 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -44.528 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -512.475569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.475569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.004720 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -136.945 Base-Backbone interact. energy: -0.675 local terms energy: -131.988841 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -532.766970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.766970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.105629 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.037 local terms energy: -130.002211 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -513.949481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.949481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216969 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -145.238 Base-Backbone interact. energy: -1.220 local terms energy: -123.250663 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -507.549725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.549725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.069097 (E_RNA) where: Base-Base interactions energy: -367.646 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.334 local terms energy: -141.088249 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -499.043389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.043389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.300572 (E_RNA) where: Base-Base interactions energy: -373.993 where: short stacking energy: -135.846 Base-Backbone interact. energy: -1.037 local terms energy: -126.271283 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.153856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.153856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.426962 (E_RNA) where: Base-Base interactions energy: -451.027 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.240 local terms energy: -163.160253 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -599.243979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533340 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -168.149 Base-Backbone interact. energy: 0.281 local terms energy: -161.401116 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -50.598 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -586.476729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.476729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.894838 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.132 local terms energy: -156.840757 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -560.691329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.691329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.044458 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -161.560 Base-Backbone interact. energy: 1.533 local terms energy: -143.390335 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -40.653 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -564.294519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587800 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.042 local terms energy: -139.687984 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -44.568 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -520.517321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.542561 (E_RNA) where: Base-Base interactions energy: -386.712 where: short stacking energy: -141.932 Base-Backbone interact. energy: 0.296 local terms energy: -138.179417 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -503.349137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245077 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.635 local terms energy: -129.627426 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 4.896 (S_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: 186 Temperature: 1.250000 Total energy: -523.501278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.501278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047054 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.963 local terms energy: -135.511358 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -38.092 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -504.984465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835158 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.240 local terms energy: -125.562721 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -40.247 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: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -495.664978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.664978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409840 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -136.342 Base-Backbone interact. energy: 8.880 local terms energy: -129.155807 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -614.381174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640091 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -173.721 Base-Backbone interact. energy: -0.158 local terms energy: -166.534053 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -597.752037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368132 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.002 local terms energy: -160.536785 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.450587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044216 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.631 local terms energy: -163.552337 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -582.643872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.643872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.375922 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.218 local terms energy: -152.352376 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -556.930825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.788460 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -147.947 Base-Backbone interact. energy: 0.199 local terms energy: -146.368254 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -536.798887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978972 (E_RNA) where: Base-Base interactions energy: -407.137 where: short stacking energy: -144.185 Base-Backbone interact. energy: 1.767 local terms energy: -132.327745 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -520.451098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.205670 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.033 local terms energy: -124.862648 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -504.296144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.296144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.925436 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -130.599 Base-Backbone interact. energy: 1.202 local terms energy: -121.270337 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -36.119 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: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -511.124246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977272 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.493 local terms energy: -124.669106 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -493.093520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.093520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.608764 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.750 local terms energy: -114.264965 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 5.515 (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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -600.972608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194380 (E_RNA) where: Base-Base interactions energy: -450.884 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.170 local terms energy: -150.140712 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -607.674533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.674533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052111 (E_RNA) where: Base-Base interactions energy: -447.357 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.004 local terms energy: -160.691557 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -602.798477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.798477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151301 (E_RNA) where: Base-Base interactions energy: -445.845 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.003 local terms energy: -157.303966 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -578.227724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624213 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -161.608 Base-Backbone interact. energy: -0.648 local terms energy: -143.915958 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -550.592556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916586 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -156.752 Base-Backbone interact. energy: -1.383 local terms energy: -135.400998 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -40.808 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -533.536527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.536527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854872 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -140.993 Base-Backbone interact. energy: 3.660 local terms energy: -140.490031 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -529.268382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.268382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590974 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.812 local terms energy: -138.166948 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -506.607869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448036 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.189 local terms energy: -116.941755 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -509.982246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.523244 (E_RNA) where: Base-Base interactions energy: -382.549 where: short stacking energy: -144.441 Base-Backbone interact. energy: 5.345 local terms energy: -134.318897 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -501.426507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.426507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.391698 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.759 local terms energy: -113.590203 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -600.857039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046116 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.048 local terms energy: -150.932833 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -608.903748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903748 (E_RNA) where: Base-Base interactions energy: -444.854 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.001 local terms energy: -164.048209 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.141 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -600.588434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.765326 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.009 local terms energy: -171.216066 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -552.704413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.704413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.910216 (E_RNA) where: Base-Base interactions energy: -409.080 where: short stacking energy: -153.942 Base-Backbone interact. energy: 2.744 local terms energy: -146.574671 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -39.756 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -569.291017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654041 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.113 local terms energy: -144.093882 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -43.799 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -540.290713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233449 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.866 local terms energy: -142.502965 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -515.821100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851091 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.514 local terms energy: -141.036467 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -36.829 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -517.282182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.840076 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.946 local terms energy: -129.997744 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -41.649 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -501.025476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.826650 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.905 local terms energy: -125.379653 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -503.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.293292 (E_RNA) where: Base-Base interactions energy: -385.365 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.950 local terms energy: -121.521557 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -606.492446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.622702 (E_RNA) where: Base-Base interactions energy: -449.407 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.215450 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.338 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: 190 Temperature: 0.950000 Total energy: -606.481166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887680 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.290 local terms energy: -163.462606 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.203600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658297 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.006 local terms energy: -169.883773 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663012 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -151.663 Base-Backbone interact. energy: -1.086 local terms energy: -147.742973 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -570.872700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240557 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.816 local terms energy: -149.388301 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -44.974 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -536.519529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993363 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -141.213 Base-Backbone interact. energy: -1.400 local terms energy: -134.582865 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -528.647992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.647992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.433827 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -146.072 Base-Backbone interact. energy: 0.682 local terms energy: -124.921003 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -501.135515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.069042 (E_RNA) where: Base-Base interactions energy: -380.373 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.253 local terms energy: -122.442527 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -487.648288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.648288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881729 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.200 local terms energy: -119.376854 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -489.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.074424 (E_RNA) where: Base-Base interactions energy: -353.589 where: short stacking energy: -135.276 Base-Backbone interact. energy: 0.010 local terms energy: -140.495869 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 4.134 (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: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.432941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.566070 (E_RNA) where: Base-Base interactions energy: -449.700 where: short stacking energy: -173.798 Base-Backbone interact. energy: -0.167 local terms energy: -158.699291 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.355 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -609.788476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.788476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046321 (E_RNA) where: Base-Base interactions energy: -447.279 where: short stacking energy: -173.053 Base-Backbone interact. energy: -0.002 local terms energy: -162.765359 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.679 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -593.223771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454998 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.247 local terms energy: -158.219784 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.135 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -568.242834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553349 (E_RNA) where: Base-Base interactions energy: -422.970 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.028 local terms energy: -145.555931 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -541.247711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.791980 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -147.643 Base-Backbone interact. energy: -1.202 local terms energy: -136.852495 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -516.292726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.292726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.932064 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -144.127 Base-Backbone interact. energy: 3.275 local terms energy: -128.496052 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -515.876428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984143 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -139.087 Base-Backbone interact. energy: 1.757 local terms energy: -125.330759 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -512.247131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.752603 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -135.368 Base-Backbone interact. energy: 0.640 local terms energy: -142.601328 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -499.081496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.081496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.910496 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -134.368 Base-Backbone interact. energy: -1.537 local terms energy: -132.649410 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.653051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.653051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376573 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.649 local terms energy: -135.826606 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.735180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222801 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.000 local terms energy: -169.967193 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -607.351851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.460627 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.042 local terms energy: -162.410012 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -574.974104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459425 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.103 local terms energy: -143.474511 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -590.271374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.271374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716966 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.156 local terms energy: -154.724106 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -51.120 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -525.229819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231222 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.178 local terms energy: -133.432854 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -539.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.594821 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -146.011 Base-Backbone interact. energy: -0.492 local terms energy: -146.390935 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -514.125386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.125386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206957 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -144.714 Base-Backbone interact. energy: -1.393 local terms energy: -128.156794 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -497.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926944 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -137.030 Base-Backbone interact. energy: 3.757 local terms energy: -124.743772 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -35.022 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -512.120593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.120593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.057301 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -142.216 Base-Backbone interact. energy: 4.422 local terms energy: -116.420255 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -474.538837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.538837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.921449 (E_RNA) where: Base-Base interactions energy: -347.774 where: short stacking energy: -127.654 Base-Backbone interact. energy: 0.069 local terms energy: -131.217175 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -618.910113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.910113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217524 (E_RNA) where: Base-Base interactions energy: -450.910 where: short stacking energy: -178.596 Base-Backbone interact. energy: -0.000 local terms energy: -168.307325 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -590.674837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.879746 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.129 local terms energy: -159.724527 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -605.314778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781046 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.002 local terms energy: -163.685522 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -597.436211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639147 (E_RNA) where: Base-Base interactions energy: -438.955 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.001 local terms energy: -158.683498 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.440 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -534.704442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.704442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.632445 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.305 local terms energy: -145.499868 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -527.351499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.351499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849214 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -157.795 Base-Backbone interact. energy: 0.422 local terms energy: -121.786180 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -528.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.614644 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -149.299 Base-Backbone interact. energy: 1.897 local terms energy: -127.226422 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -40.421 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -515.220308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.220308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.185775 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -144.918 Base-Backbone interact. energy: 0.500 local terms energy: -129.710790 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -486.990762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.990762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993919 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.032 local terms energy: -123.169554 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -511.828260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.249547 (E_RNA) where: Base-Base interactions energy: -357.545 where: short stacking energy: -127.781 Base-Backbone interact. energy: 0.697 local terms energy: -157.401322 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -587.377177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170889 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.163 local terms energy: -156.386639 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -611.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.924768 (E_RNA) where: Base-Base interactions energy: -445.696 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.001 local terms energy: -166.227622 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.727 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: 194 Temperature: 1.000000 Total energy: -600.324077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.324077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.662766 (E_RNA) where: Base-Base interactions energy: -450.225 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.001 local terms energy: -150.436097 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.262 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -593.096465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440737 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.010 local terms energy: -150.302880 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.099 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -545.715370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.715370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955447 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -149.484 Base-Backbone interact. energy: 0.448 local terms energy: -130.918617 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -513.657030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.021188 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -135.784 Base-Backbone interact. energy: 0.679 local terms energy: -129.738707 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -532.486336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025411 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.528 local terms energy: -142.648346 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -41.412 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -502.349075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.349075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.673984 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -148.634 Base-Backbone interact. energy: 1.109 local terms energy: -118.191408 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -489.512993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.512993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.002847 (E_RNA) where: Base-Base interactions energy: -355.634 where: short stacking energy: -129.015 Base-Backbone interact. energy: -0.493 local terms energy: -136.875352 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -503.652404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.652404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.519217 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.959 local terms energy: -122.683855 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -599.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908989 (E_RNA) where: Base-Base interactions energy: -441.513 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.134 local terms energy: -158.262838 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -44.356 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: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -609.035715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.343471 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -177.527 Base-Backbone interact. energy: -0.699 local terms energy: -166.916756 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -596.273722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007189 (E_RNA) where: Base-Base interactions energy: -443.501 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.593 local terms energy: -152.913655 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -554.154827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.595710 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.591 local terms energy: -140.189777 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -581.090744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638730 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.017 local terms energy: -155.753183 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -549.093437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.093437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592920 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.920 local terms energy: -146.519702 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -43.538 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -521.334776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.334776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.766537 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -124.109 Base-Backbone interact. energy: -0.132 local terms energy: -143.349872 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -517.577719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.577719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.197203 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -138.904 Base-Backbone interact. energy: -1.136 local terms energy: -134.748164 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -489.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780168 (E_RNA) where: Base-Base interactions energy: -358.173 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.480 local terms energy: -135.127282 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -504.372692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.219232 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -137.801 Base-Backbone interact. energy: 1.045 local terms energy: -131.016681 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -612.767991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.767991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404589 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -177.281 Base-Backbone interact. energy: -0.289 local terms energy: -163.901049 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.022 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -587.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917154 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.022 local terms energy: -158.420276 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.198 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: 196 Temperature: 1.000000 Total energy: -608.107842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392590 (E_RNA) where: Base-Base interactions energy: -449.420 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.156 local terms energy: -158.816169 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -48.588 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: 196 Temperature: 1.050000 Total energy: -556.801499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.801499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038860 (E_RNA) where: Base-Base interactions energy: -417.035 where: short stacking energy: -156.695 Base-Backbone interact. energy: -1.043 local terms energy: -138.960668 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.336 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: 196 Temperature: 1.100000 Total energy: -585.138286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.449619 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.004 local terms energy: -156.585149 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.708 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: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -540.156051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028685 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -157.046 Base-Backbone interact. energy: 4.025 local terms energy: -143.510194 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -521.784691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.358993 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -145.930 Base-Backbone interact. energy: 1.039 local terms energy: -129.515869 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -529.320087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.320087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.243774 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -142.609 Base-Backbone interact. energy: -1.288 local terms energy: -140.539307 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -493.894130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.894130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.395281 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -139.030 Base-Backbone interact. energy: 0.571 local terms energy: -137.747269 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -494.203725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466796 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -141.470 Base-Backbone interact. energy: 0.144 local terms energy: -123.212136 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.805155 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.002 local terms energy: -167.926308 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.313 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: 197 Temperature: 0.950000 Total energy: -593.415919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.415919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573938 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.002 local terms energy: -158.161681 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -609.145181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225105 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.000 local terms energy: -167.704925 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.970 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -597.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939254 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.122 local terms energy: -156.325770 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -552.479448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890490 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -152.080 Base-Backbone interact. energy: -1.209 local terms energy: -137.177567 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -515.995085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.390557 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -139.126 Base-Backbone interact. energy: 0.632 local terms energy: -133.683485 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -529.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.670617 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.418 local terms energy: -145.708924 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 1.639 (S_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: 197 Temperature: 1.250000 Total energy: -520.917809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.917809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172939 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -144.352 Base-Backbone interact. energy: -1.765 local terms energy: -140.663993 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -522.294174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847541 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -144.149 Base-Backbone interact. energy: -0.809 local terms energy: -135.366509 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -506.158839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.158839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.273469 (E_RNA) where: Base-Base interactions energy: -370.734 where: short stacking energy: -131.529 Base-Backbone interact. energy: -1.274 local terms energy: -135.265478 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 1.115 (S_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: 198 Temperature: 0.900000 Total energy: -609.698946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863243 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.002 local terms energy: -166.301651 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.142421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255530 (E_RNA) where: Base-Base interactions energy: -427.260 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.013 local terms energy: -158.981760 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.952435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160799 (E_RNA) where: Base-Base interactions energy: -437.282 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.004 local terms energy: -160.874985 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.881 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.971911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.317364 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.157 local terms energy: -148.979405 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -540.900511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.733061 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.159 local terms energy: -144.232379 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -527.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.505410 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -143.386 Base-Backbone interact. energy: -1.626 local terms energy: -127.311636 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.831 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: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -514.333257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794474 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -142.825 Base-Backbone interact. energy: 0.199 local terms energy: -138.526164 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 1.461 (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: 198 Temperature: 1.250000 Total energy: -525.000691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.823271 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.559 local terms energy: -136.745405 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -512.180883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.180883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022808 (E_RNA) where: Base-Base interactions energy: -376.422 where: short stacking energy: -143.950 Base-Backbone interact. energy: 0.207 local terms energy: -137.807413 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -489.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933009 (E_RNA) where: Base-Base interactions energy: -358.923 where: short stacking energy: -120.508 Base-Backbone interact. energy: 1.253 local terms energy: -133.263437 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -617.063754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.063754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.768090 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -174.831 Base-Backbone interact. energy: -0.158 local terms energy: -166.378041 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.072 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.970113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260691 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.048 local terms energy: -160.544792 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.448022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105366 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.282 local terms energy: -162.956280 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -594.432452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124038 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.030 local terms energy: -156.638671 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -542.578269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.578269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973015 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -147.501 Base-Backbone interact. energy: 1.497 local terms energy: -147.983697 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -524.386884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323450 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -145.756 Base-Backbone interact. energy: -1.938 local terms energy: -143.197511 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -527.117236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.916642 (E_RNA) where: Base-Base interactions energy: -389.524 where: short stacking energy: -147.336 Base-Backbone interact. energy: 3.428 local terms energy: -141.820899 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -515.266137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.266137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.279496 (E_RNA) where: Base-Base interactions energy: -379.900 where: short stacking energy: -137.492 Base-Backbone interact. energy: -2.250 local terms energy: -134.129887 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -496.791944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.791944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.224999 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -144.397 Base-Backbone interact. energy: 4.199 local terms energy: -120.822799 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -497.991334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.991334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.055773 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.647 local terms energy: -126.497704 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -602.212443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.794371 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.001 local terms energy: -158.898315 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.475 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -611.424446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.456337 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.172 local terms energy: -172.945529 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.902 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: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -599.554440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721281 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.004 local terms energy: -163.828023 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -52.074 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -580.976163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556455 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.013 local terms energy: -152.501192 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -534.229764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.778754 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.188 local terms energy: -150.744764 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 2.549 (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: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -544.482241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751211 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.104 local terms energy: -140.925954 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -523.736642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.736642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.096304 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -142.226 Base-Backbone interact. energy: 3.015 local terms energy: -142.952026 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -511.630842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.630842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244956 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.637 local terms energy: -124.355690 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -505.448284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.448284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854562 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.474 local terms energy: -143.399512 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 2.406 (S_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: 200 Temperature: 1.350000 Total energy: -493.798460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.798460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.076466 (E_RNA) where: Base-Base interactions energy: -376.193 where: short stacking energy: -143.472 Base-Backbone interact. energy: -1.278 local terms energy: -117.605009 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -609.588461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.875764 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.588 local terms energy: -171.358336 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.884987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.884987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972833 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.041 local terms energy: -167.289651 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -610.294101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.795555 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.001 local terms energy: -164.231323 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.807 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -580.286568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480057 (E_RNA) where: Base-Base interactions energy: -432.972 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -147.506669 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -545.291038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.658433 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -160.457 Base-Backbone interact. energy: 0.474 local terms energy: -130.559605 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -536.904898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.951705 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.248 local terms energy: -146.812169 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -517.528725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.136231 (E_RNA) where: Base-Base interactions energy: -387.909 where: short stacking energy: -146.645 Base-Backbone interact. energy: 0.046 local terms energy: -132.272857 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -516.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460899 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.564 local terms energy: -134.784793 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -508.288883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.264136 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -141.949 Base-Backbone interact. energy: 1.458 local terms energy: -124.186186 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -500.803201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.803201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.298737 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -139.602 Base-Backbone interact. energy: 0.642 local terms energy: -136.500261 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -614.257707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.257707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.343311 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -176.240 Base-Backbone interact. energy: -0.002 local terms energy: -165.780754 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -604.619810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.619810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136563 (E_RNA) where: Base-Base interactions energy: -440.824 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.001 local terms energy: -165.233191 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -597.074544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312320 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -153.907935 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -51.849 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -568.202956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917211 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -138.970149 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -544.823037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.823037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.027388 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.945 local terms energy: -140.087572 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -537.445495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.684170 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -149.414 Base-Backbone interact. energy: 3.299 local terms energy: -146.214406 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -507.356677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640174 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.781 local terms energy: -142.532771 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -518.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697263 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -140.272 Base-Backbone interact. energy: 0.188 local terms energy: -137.992564 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -494.550803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.116564 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -141.731 Base-Backbone interact. energy: 1.948 local terms energy: -120.806898 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -486.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.984462 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.334 local terms energy: -119.088073 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.553 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: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -622.718845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.718845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.971129 (E_RNA) where: Base-Base interactions energy: -449.054 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.044 local terms energy: -173.873719 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -53.085 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.446373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.446373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803278 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.006 local terms energy: -156.979476 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -599.865912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.865912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000286 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.214 local terms energy: -158.860749 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998568 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.028 local terms energy: -161.173791 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -551.160088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656144 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -152.884 Base-Backbone interact. energy: 1.694 local terms energy: -149.787294 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -545.012035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764105 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -156.415 Base-Backbone interact. energy: 0.193 local terms energy: -140.529462 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -496.388994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.388994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.931709 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -144.606 Base-Backbone interact. energy: 2.819 local terms energy: -126.333345 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 7.543 (S_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: 203 Temperature: 1.250000 Total energy: -512.547991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.335205 (E_RNA) where: Base-Base interactions energy: -390.281 where: short stacking energy: -142.681 Base-Backbone interact. energy: 1.200 local terms energy: -127.254953 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -491.813264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.813264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.620422 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -134.887 Base-Backbone interact. energy: 1.957 local terms energy: -122.513215 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -489.461445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836796 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.111 local terms energy: -125.548648 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.945720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.945720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464124 (E_RNA) where: Base-Base interactions energy: -442.109 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.354478 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -607.874574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.874574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322059 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.000 local terms energy: -162.869933 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -598.009582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.009582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729009 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.043 local terms energy: -160.299290 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -582.749806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.000616 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.014 local terms energy: -154.078971 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -556.484790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508569 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -151.720 Base-Backbone interact. energy: 1.583 local terms energy: -149.322476 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -41.634 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -552.147544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351147 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.599 local terms energy: -141.611243 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -497.829644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.637139 (E_RNA) where: Base-Base interactions energy: -368.639 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.412 local terms energy: -135.585601 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -521.329653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.340187 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -144.639 Base-Backbone interact. energy: 4.786 local terms energy: -140.999643 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -492.041722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444214 (E_RNA) where: Base-Base interactions energy: -358.395 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.592 local terms energy: -135.457699 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -484.961613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.961613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.598535 (E_RNA) where: Base-Base interactions energy: -362.051 where: short stacking energy: -140.708 Base-Backbone interact. energy: -1.221 local terms energy: -125.326274 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -598.671920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792156 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.211 local terms energy: -151.975862 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -604.986110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.986110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268121 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.001 local terms energy: -164.017662 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.922 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -600.691206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003930 (E_RNA) where: Base-Base interactions energy: -433.421 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.574 local terms energy: -167.008230 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -578.681065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034875 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.002 local terms energy: -149.621160 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -50.130 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: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -538.533370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.533370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.588270 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -145.694 Base-Backbone interact. energy: -0.606 local terms energy: -148.784501 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -543.531056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.531056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718698 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -149.870 Base-Backbone interact. energy: 1.674 local terms energy: -142.567853 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -507.655320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.357504 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -143.089 Base-Backbone interact. energy: -1.304 local terms energy: -123.086402 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -488.196975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.196975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.986502 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -141.623 Base-Backbone interact. energy: 3.878 local terms energy: -119.418116 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -34.967 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: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -504.092311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.092311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.232987 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.867 local terms energy: -122.422456 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -41.443 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -495.157773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.157773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336990 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -132.788 Base-Backbone interact. energy: 4.431 local terms energy: -141.298658 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -42.586 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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -604.291090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.461265 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.350829 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -607.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658729 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -172.690 Base-Backbone interact. energy: -0.001 local terms energy: -160.099300 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.542 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: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -587.628723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671556 (E_RNA) where: Base-Base interactions energy: -449.840 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.005 local terms energy: -137.827050 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -49.468 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: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -600.264554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.264554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.632695 (E_RNA) where: Base-Base interactions energy: -443.896 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.156 local terms energy: -156.580420 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -52.449 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -551.482859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844839 (E_RNA) where: Base-Base interactions energy: -402.076 where: short stacking energy: -145.528 Base-Backbone interact. energy: 2.896 local terms energy: -152.663990 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -534.535873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.535873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.450341 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -151.530 Base-Backbone interact. energy: 1.101 local terms energy: -133.433519 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -518.106938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.106938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.295916 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -143.779 Base-Backbone interact. energy: 0.171 local terms energy: -133.974012 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 4.189 (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: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -504.221042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794342 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -136.997 Base-Backbone interact. energy: 0.729 local terms energy: -126.982011 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -514.458750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.458750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.521449 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -140.961 Base-Backbone interact. energy: 0.193 local terms energy: -131.032107 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 4.063 (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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -493.293462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.293462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.481221 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.989 local terms energy: -116.692473 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -6.269 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -606.989246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.989246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.553961 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.000 local terms energy: -167.960703 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -609.314096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.314096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533678 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.332 local terms energy: -161.552132 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -585.457100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816244 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.586 local terms energy: -155.780583 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.370 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -606.528698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700890 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.575 local terms energy: -167.331824 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -551.303250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.303250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.856873 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -150.836 Base-Backbone interact. energy: 0.319 local terms energy: -148.002641 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -535.326796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.326796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.759596 (E_RNA) where: Base-Base interactions energy: -396.843 where: short stacking energy: -149.997 Base-Backbone interact. energy: 2.336 local terms energy: -142.251821 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -514.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.837833 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -147.679 Base-Backbone interact. energy: 2.867 local terms energy: -125.900938 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -510.522873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.726010 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -142.044 Base-Backbone interact. energy: 2.211 local terms energy: -131.861968 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -539.003351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186340 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.391 local terms energy: -136.725779 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -512.548205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691225 (E_RNA) where: Base-Base interactions energy: -394.051 where: short stacking energy: -141.146 Base-Backbone interact. energy: -1.108 local terms energy: -121.532809 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -604.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.381616 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -173.480 Base-Backbone interact. energy: -0.005 local terms energy: -158.585044 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -604.232255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.467576 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.174 local terms energy: -168.321289 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -51.201 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: 208 Temperature: 1.000000 Total energy: -585.420089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505242 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.788 local terms energy: -154.565106 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -606.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.903534 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.000 local terms energy: -160.308830 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.287 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: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -556.504696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908619 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -152.265 Base-Backbone interact. energy: -1.353 local terms energy: -147.477025 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -42.351 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -540.685944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.396933 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -151.640 Base-Backbone interact. energy: 1.174 local terms energy: -133.810414 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -39.876 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -511.279755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.799346 (E_RNA) where: Base-Base interactions energy: -394.308 where: short stacking energy: -146.439 Base-Backbone interact. energy: 0.956 local terms energy: -122.447117 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 4.520 (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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -511.618470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.618470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.671741 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -147.003 Base-Backbone interact. energy: 0.615 local terms energy: -123.689405 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -511.302836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.302836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150811 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -146.231 Base-Backbone interact. energy: 1.981 local terms energy: -125.980439 where: bonds (distance) C4'-P energy: -9.882 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -42.781 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -477.637317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.637317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.259370 (E_RNA) where: Base-Base interactions energy: -361.343 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.124 local terms energy: -119.792626 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -611.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.032219 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.001 local terms energy: -164.903002 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -51.595 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -601.968435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.342967 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.919086 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.302303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.980926 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.000 local terms energy: -159.803139 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.295626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832071 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.245 local terms energy: -148.835888 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -546.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.518665 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -149.529 Base-Backbone interact. energy: 1.205 local terms energy: -149.659135 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -524.881967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.453130 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -140.889 Base-Backbone interact. energy: -0.461 local terms energy: -121.154685 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -541.312088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.250822 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -148.792 Base-Backbone interact. energy: 1.583 local terms energy: -139.500090 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -522.283351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.922303 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -140.739 Base-Backbone interact. energy: 4.428 local terms energy: -133.804908 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -505.711036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.711036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684984 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -129.091 Base-Backbone interact. energy: -1.464 local terms energy: -138.333385 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -513.505682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906473 (E_RNA) where: Base-Base interactions energy: -392.956 where: short stacking energy: -146.705 Base-Backbone interact. energy: 2.641 local terms energy: -123.591453 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -613.873387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.873387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.964450 (E_RNA) where: Base-Base interactions energy: -451.045 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.239 local terms energy: -162.680186 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -51.170 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -604.709284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.940152 (E_RNA) where: Base-Base interactions energy: -446.104 where: short stacking energy: -173.941 Base-Backbone interact. energy: -0.166 local terms energy: -158.669916 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.708330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211682 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.055 local terms energy: -155.769674 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.372 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -588.851664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218041 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.153 local terms energy: -157.166159 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -49.775 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -547.548461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561472 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.367 local terms energy: -138.832286 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -519.824482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.275950 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -144.599 Base-Backbone interact. energy: -1.088 local terms energy: -128.046509 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -543.061670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478566 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -148.428 Base-Backbone interact. energy: 2.402 local terms energy: -141.988525 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -39.994 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -537.156185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.687247 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -144.808 Base-Backbone interact. energy: -1.328 local terms energy: -139.277627 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -517.576218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.576218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637533 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.216 local terms energy: -134.195348 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -495.804020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.804020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.256521 (E_RNA) where: Base-Base interactions energy: -372.006 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.153 local terms energy: -125.098136 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 1.453 (S_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: 211 Temperature: 0.900000 Total energy: -627.275260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.275260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.589814 (E_RNA) where: Base-Base interactions energy: -458.885 where: short stacking energy: -181.284 Base-Backbone interact. energy: -0.041 local terms energy: -168.663479 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.687375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904577 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.000 local terms energy: -162.958006 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -592.497325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564297 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.003 local terms energy: -151.142209 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -595.514168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594104 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.413 local terms energy: -148.893230 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -554.477572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265078 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -148.259 Base-Backbone interact. energy: 3.554 local terms energy: -151.330558 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -535.711724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.711724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922695 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -135.069 Base-Backbone interact. energy: 0.654 local terms energy: -146.805311 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -40.532 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -517.745361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.745361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254622 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -151.100 Base-Backbone interact. energy: 0.744 local terms energy: -134.312486 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -521.588206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795808 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -146.929 Base-Backbone interact. energy: -1.231 local terms energy: -118.589359 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -500.015566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.015566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.452526 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -151.724 Base-Backbone interact. energy: 2.305 local terms energy: -130.418346 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -500.940427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.037354 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.139 local terms energy: -112.479480 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -620.231953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.231953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.357953 (E_RNA) where: Base-Base interactions energy: -450.704 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.000 local terms energy: -169.653508 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -601.640687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978744 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.126 local terms energy: -158.976546 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.258515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.258515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279034 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.001 local terms energy: -158.295763 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.251 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.675906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.675906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819257 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.002 local terms energy: -157.459564 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.200 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -541.537002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.537002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056886 (E_RNA) where: Base-Base interactions energy: -411.648 where: short stacking energy: -149.366 Base-Backbone interact. energy: 0.524 local terms energy: -130.932800 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -533.538858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644348 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -142.380 Base-Backbone interact. energy: 0.535 local terms energy: -140.896924 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -541.036419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.036419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.508822 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -154.879 Base-Backbone interact. energy: -1.045 local terms energy: -133.372818 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -525.303200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.291893 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -152.544 Base-Backbone interact. energy: 0.956 local terms energy: -133.020782 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.235 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -501.623511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201755 (E_RNA) where: Base-Base interactions energy: -382.118 where: short stacking energy: -139.326 Base-Backbone interact. energy: -0.214 local terms energy: -119.870008 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -475.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.017971 (E_RNA) where: Base-Base interactions energy: -359.283 where: short stacking energy: -130.045 Base-Backbone interact. energy: -1.255 local terms energy: -116.480173 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -614.329408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.329408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.547398 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.003 local terms energy: -166.700511 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -605.091076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.727753 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.003 local terms energy: -159.497169 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.753 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -589.822575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.822575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041818 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.001 local terms energy: -149.470908 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.995305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.135698 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.015 local terms energy: -148.066107 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -547.358838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862923 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -149.325 Base-Backbone interact. energy: 0.302 local terms energy: -139.146679 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -534.720559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536223 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -145.734 Base-Backbone interact. energy: 2.225 local terms energy: -134.978152 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -37.010 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -517.907473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.907473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718710 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -144.576 Base-Backbone interact. energy: 1.192 local terms energy: -139.466826 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -41.728 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -513.838308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.838308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.854294 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.565 local terms energy: -131.053354 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -498.495877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.367449 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -140.113 Base-Backbone interact. energy: 0.486 local terms energy: -118.374033 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -489.915290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.915290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.641790 (E_RNA) where: Base-Base interactions energy: -366.752 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.397 local terms energy: -124.492389 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -616.774502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.774502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.163727 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.238 local terms energy: -168.879179 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -601.144813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.144813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259634 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.002 local terms energy: -158.681902 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.983 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433144 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.624 local terms energy: -155.692278 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.311052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650788 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.000 local terms energy: -148.130046 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -543.912894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.792629 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -156.469 Base-Backbone interact. energy: 5.030 local terms energy: -144.173458 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -548.191472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.191472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911552 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -154.374 Base-Backbone interact. energy: 3.054 local terms energy: -141.961205 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -535.626278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.484892 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -145.152 Base-Backbone interact. energy: 1.268 local terms energy: -139.430488 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -507.938769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.938769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.403112 (E_RNA) where: Base-Base interactions energy: -375.977 where: short stacking energy: -137.697 Base-Backbone interact. energy: -1.143 local terms energy: -134.282654 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -504.214304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.214304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.364846 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -142.801 Base-Backbone interact. energy: 1.139 local terms energy: -134.175935 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -499.149398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.808490 (E_RNA) where: Base-Base interactions energy: -370.022 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.684 local terms energy: -130.102408 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -608.394934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.394934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914164 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.004 local terms energy: -169.450196 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.369071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.975249 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.293 local terms energy: -167.177090 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -597.730651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132470 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.588 local terms energy: -158.958625 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -564.439736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721601 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -154.592 Base-Backbone interact. energy: 0.467 local terms energy: -151.205126 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -43.203 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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.022251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.022251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285639 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.002 local terms energy: -147.052545 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -543.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.828111 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.550 local terms energy: -139.265432 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -537.732497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.501635 (E_RNA) where: Base-Base interactions energy: -393.164 where: short stacking energy: -143.775 Base-Backbone interact. energy: 1.526 local terms energy: -146.863584 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -513.098101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723806 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -135.332 Base-Backbone interact. energy: 1.168 local terms energy: -129.138186 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -513.340010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.023805 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -147.063 Base-Backbone interact. energy: 1.039 local terms energy: -132.838885 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -483.523415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.523415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.234773 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -136.552 Base-Backbone interact. energy: 3.509 local terms energy: -115.748438 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -614.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101562 (E_RNA) where: Base-Base interactions energy: -450.855 where: short stacking energy: -175.637 Base-Backbone interact. energy: -0.004 local terms energy: -164.243375 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -603.155162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523851 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.580 local terms energy: -162.922713 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -597.703342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.703342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893876 (E_RNA) where: Base-Base interactions energy: -444.259 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.169 local terms energy: -153.466107 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -553.220736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.629619 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -148.564 Base-Backbone interact. energy: 0.255 local terms energy: -147.336434 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -41.113 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -577.851491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073362 (E_RNA) where: Base-Base interactions energy: -433.622 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.217 local terms energy: -144.235110 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -534.578586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.578586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057986 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -156.440 Base-Backbone interact. energy: -1.504 local terms energy: -128.392333 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -538.620814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223986 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -149.915 Base-Backbone interact. energy: 3.411 local terms energy: -135.361473 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -507.636406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.636406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172245 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -140.510 Base-Backbone interact. energy: 3.135 local terms energy: -133.986372 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -506.616893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.616893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.603345 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -148.233 Base-Backbone interact. energy: 0.281 local terms energy: -120.251164 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -499.904744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.904744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.869022 (E_RNA) where: Base-Base interactions energy: -373.487 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.171 local terms energy: -127.211255 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -614.927176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.927176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.508952 (E_RNA) where: Base-Base interactions energy: -448.021 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.239 local terms energy: -167.755609 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -599.128086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.128086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314765 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.013 local terms energy: -158.842800 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -597.762979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.762979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004557 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.004 local terms energy: -157.634259 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -577.612433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.612433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.924144 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -151.562975 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.881 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: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -551.533077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384583 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -158.321 Base-Backbone interact. energy: 1.073 local terms energy: -138.840178 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -550.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348687 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.645 local terms energy: -142.045047 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -40.192 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -529.362862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.362862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.095350 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -140.553 Base-Backbone interact. energy: -2.165 local terms energy: -140.473896 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -523.323932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808407 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -150.608 Base-Backbone interact. energy: 0.839 local terms energy: -130.820291 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.957 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -493.702608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.419773 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -130.303 Base-Backbone interact. energy: -0.290 local terms energy: -129.679066 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 4.717 (S_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: 217 Temperature: 1.350000 Total energy: -478.805275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.805275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333845 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.164 local terms energy: -117.023418 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 5.529 (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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.310021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.310021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.409354 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.003 local terms energy: -165.607495 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -608.275882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480078 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.239 local terms energy: -173.018649 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -607.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.288793 (E_RNA) where: Base-Base interactions energy: -452.145 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.122 local terms energy: -155.021665 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -595.032457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.032457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540559 (E_RNA) where: Base-Base interactions energy: -436.815 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.009 local terms energy: -158.716175 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -51.977 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -546.284724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.284724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162554 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -149.685 Base-Backbone interact. energy: 1.640 local terms energy: -148.807801 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -536.559210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.559210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157064 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -145.367 Base-Backbone interact. energy: 0.314 local terms energy: -141.076732 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -521.408008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.857076 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -145.656 Base-Backbone interact. energy: 4.079 local terms energy: -139.131093 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -521.561510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213474 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -144.538 Base-Backbone interact. energy: -1.713 local terms energy: -130.452107 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -496.181295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.181295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.964726 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -133.338 Base-Backbone interact. energy: 1.307 local terms energy: -137.981881 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -488.435686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.435686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.701167 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -131.378 Base-Backbone interact. energy: -0.761 local terms energy: -128.032479 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -620.414974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.414974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638091 (E_RNA) where: Base-Base interactions energy: -456.869 where: short stacking energy: -175.336 Base-Backbone interact. energy: -0.002 local terms energy: -163.766785 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.144 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -606.913472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369725 (E_RNA) where: Base-Base interactions energy: -441.960 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.222 local terms energy: -165.187679 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -598.348800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.348800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.558550 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.159 local terms energy: -154.206993 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -595.542628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755544 (E_RNA) where: Base-Base interactions energy: -437.832 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.001 local terms energy: -157.921878 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -51.202 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -534.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.917000 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -144.858 Base-Backbone interact. energy: 1.533 local terms energy: -146.235262 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -528.084895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.639259 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -143.434 Base-Backbone interact. energy: 2.022 local terms energy: -133.492449 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -530.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344445 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -149.534 Base-Backbone interact. energy: 1.959 local terms energy: -131.717542 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -492.968142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.453717 (E_RNA) where: Base-Base interactions energy: -381.830 where: short stacking energy: -144.979 Base-Backbone interact. energy: 2.342 local terms energy: -116.653454 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -503.792619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.792619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196117 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -131.851 Base-Backbone interact. energy: 0.884 local terms energy: -128.215345 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.309 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: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -477.442113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.442113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.509640 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -123.792 Base-Backbone interact. energy: 0.324 local terms energy: -124.240628 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 5.068 (S_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: -613.822636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.822636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.221653 (E_RNA) where: Base-Base interactions energy: -450.570 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.002 local terms energy: -163.649271 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -611.736987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.789533 (E_RNA) where: Base-Base interactions energy: -447.128 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.660561 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.987 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -603.589677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.589677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.133602 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.001 local terms energy: -164.029100 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.599 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -598.475434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982869 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.000 local terms energy: -162.758976 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -563.807653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643862 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -158.801 Base-Backbone interact. energy: 1.261 local terms energy: -144.801179 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -42.524 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: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -524.054329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474860 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -138.458 Base-Backbone interact. energy: 2.861 local terms energy: -141.781878 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -535.653998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382087 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -142.156 Base-Backbone interact. energy: 1.467 local terms energy: -139.400014 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -491.632982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.632982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766246 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -135.529 Base-Backbone interact. energy: 1.281 local terms energy: -120.846671 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 1.133 (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: 220 Temperature: 1.300000 Total energy: -495.278330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.278330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440994 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.157 local terms energy: -117.741983 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. 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: -488.971203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.278974 (E_RNA) where: Base-Base interactions energy: -363.227 where: short stacking energy: -131.092 Base-Backbone interact. energy: -0.572 local terms energy: -127.480005 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -608.949045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190375 (E_RNA) where: Base-Base interactions energy: -454.665 where: short stacking energy: -175.886 Base-Backbone interact. energy: -0.002 local terms energy: -154.522553 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.095156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.095156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247022 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -165.748916 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.536 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -600.125016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.125016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584838 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.000 local terms energy: -157.199286 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -595.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077355 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.002 local terms energy: -157.400895 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -545.563407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.416139 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -150.852 Base-Backbone interact. energy: 1.362 local terms energy: -141.547550 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -523.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376425 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -142.256 Base-Backbone interact. energy: 3.545 local terms energy: -135.515091 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -520.744564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.096722 (E_RNA) where: Base-Base interactions energy: -395.095 where: short stacking energy: -147.414 Base-Backbone interact. energy: 0.466 local terms energy: -126.467757 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -42.236 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: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -506.385530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.385530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.902463 (E_RNA) where: Base-Base interactions energy: -386.056 where: short stacking energy: -147.704 Base-Backbone interact. energy: 5.260 local terms energy: -126.105509 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -497.965165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.050568 (E_RNA) where: Base-Base interactions energy: -382.027 where: short stacking energy: -133.358 Base-Backbone interact. energy: 0.211 local terms energy: -117.234412 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -484.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.079396 (E_RNA) where: Base-Base interactions energy: -355.145 where: short stacking energy: -130.601 Base-Backbone interact. energy: 0.678 local terms energy: -131.612500 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -614.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.881940 (E_RNA) where: Base-Base interactions energy: -446.962 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.003 local terms energy: -167.916728 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.697 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -595.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599254 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -173.826 Base-Backbone interact. energy: -0.001 local terms energy: -149.189935 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -602.695278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124149 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.280 local terms energy: -164.922926 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -51.243 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: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -592.554895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.554895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.976008 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.241 local terms energy: -151.244222 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -536.508877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.508877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438212 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -152.787 Base-Backbone interact. energy: -1.303 local terms energy: -130.139631 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -531.437827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.437827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.827371 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -151.508 Base-Backbone interact. energy: 3.935 local terms energy: -130.061835 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.878 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -511.666168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.666168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.100228 (E_RNA) where: Base-Base interactions energy: -393.353 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.057 local terms energy: -119.690187 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -523.228250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.055615 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -144.652 Base-Backbone interact. energy: 0.298 local terms energy: -135.113810 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -501.690930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.690930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.630538 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.009 local terms energy: -133.083781 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 4.940 (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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -494.145975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.145975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.826066 (E_RNA) where: Base-Base interactions energy: -360.645 where: short stacking energy: -125.518 Base-Backbone interact. energy: -0.764 local terms energy: -133.416674 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -36.423 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.960592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.960592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.052697 (E_RNA) where: Base-Base interactions energy: -447.583 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.575 local terms energy: -166.893963 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -605.053573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.053573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290097 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.002 local terms energy: -162.255893 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -604.233149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850500 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -167.062937 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -593.998842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209567 (E_RNA) where: Base-Base interactions energy: -444.726 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.231 local terms energy: -149.252862 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -548.040333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.182800 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -152.143 Base-Backbone interact. energy: 0.219 local terms energy: -145.861303 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -40.346 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -541.712734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.582361 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -149.788 Base-Backbone interact. energy: 0.083 local terms energy: -141.928750 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -38.754 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: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -516.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760346 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -143.771 Base-Backbone interact. energy: 0.466 local terms energy: -132.477442 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -39.885 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -523.693881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.693881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061630 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.143 local terms energy: -129.799509 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -520.025448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.575567 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -142.668 Base-Backbone interact. energy: 5.148 local terms energy: -140.089326 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -491.557050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505783 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -142.837 Base-Backbone interact. energy: -1.418 local terms energy: -123.462913 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -615.432468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.432468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.591878 (E_RNA) where: Base-Base interactions energy: -451.591 where: short stacking energy: -176.573 Base-Backbone interact. energy: -0.000 local terms energy: -164.000762 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.306 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -610.440257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.514467 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.163 local terms energy: -160.801730 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.904 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -600.558781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854934 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.239 local terms energy: -161.431894 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -594.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679387 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -170.541 Base-Backbone interact. energy: 1.326 local terms energy: -153.471123 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -550.627118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972162 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.280 local terms energy: -132.164277 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -40.105 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -541.031300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.031300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543661 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.178 local terms energy: -136.800759 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -40.022 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -515.342827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.342827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.681298 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -128.888 Base-Backbone interact. energy: -1.483 local terms energy: -142.119793 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -38.293 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -523.707553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.265041 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.071 local terms energy: -122.369486 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.136 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: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -513.092632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.092632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.719338 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -142.994 Base-Backbone interact. energy: 3.593 local terms energy: -128.140024 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -485.532235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.386892 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.701 local terms energy: -127.411802 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -616.589946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.589946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856350 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -174.599 Base-Backbone interact. energy: -0.001 local terms energy: -163.859645 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.001 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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -606.497865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.497865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.976103 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.000 local terms energy: -167.005986 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -601.392810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671950 (E_RNA) where: Base-Base interactions energy: -444.434 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.280 local terms energy: -156.958015 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.393 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: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -587.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.991784 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.047 local terms energy: -151.158594 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -51.364 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: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -553.232951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322900 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -154.887 Base-Backbone interact. energy: 5.446 local terms energy: -147.634525 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -546.332134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419565 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.431 local terms energy: -137.385547 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -529.099562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000342 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -147.314 Base-Backbone interact. energy: 1.052 local terms energy: -133.376811 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -510.118430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.118430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640284 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -145.608 Base-Backbone interact. energy: -1.373 local terms energy: -132.010038 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -527.443817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.443817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.357276 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -153.674 Base-Backbone interact. energy: 4.665 local terms energy: -132.551925 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -486.435111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.435111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762396 (E_RNA) where: Base-Base interactions energy: -365.874 where: short stacking energy: -132.453 Base-Backbone interact. energy: 2.616 local terms energy: -125.504861 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -607.526027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690512 (E_RNA) where: Base-Base interactions energy: -449.852 where: short stacking energy: -173.390 Base-Backbone interact. energy: -0.004 local terms energy: -157.834371 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -47.946 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -606.419601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544876 (E_RNA) where: Base-Base interactions energy: -441.823 where: short stacking energy: -173.018 Base-Backbone interact. energy: -0.002 local terms energy: -164.719601 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -51.168 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: 226 Temperature: 1.000000 Total energy: -605.880124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249799 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.022312 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -588.327647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898898 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.001 local terms energy: -166.091006 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -541.593752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.593752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472884 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.174 local terms energy: -142.763981 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -38.540 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: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -540.249832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.249832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.452363 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -150.046 Base-Backbone interact. energy: 3.545 local terms energy: -141.405628 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -523.070498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675893 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -145.591 Base-Backbone interact. energy: 2.288 local terms energy: -134.771283 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -40.818 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -517.444607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.444607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.550785 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -146.529 Base-Backbone interact. energy: 3.355 local terms energy: -136.968154 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -531.982459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.297605 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -143.045 Base-Backbone interact. energy: 1.848 local terms energy: -133.864747 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -495.550194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.550194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259858 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.604 local terms energy: -119.471177 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -38.560 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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -602.142358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406343 (E_RNA) where: Base-Base interactions energy: -442.107 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.298957 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -607.816541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099570 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -175.899 Base-Backbone interact. energy: -0.001 local terms energy: -156.438240 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -600.658785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.850404 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.000 local terms energy: -164.230452 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -579.382600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049906 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.010 local terms energy: -147.541039 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -540.426101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914414 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -142.031 Base-Backbone interact. energy: -0.123 local terms energy: -145.483826 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -40.174 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -546.039064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.039064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956834 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.059 local terms energy: -151.555426 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -525.776906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.776906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175435 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -151.646 Base-Backbone interact. energy: 0.889 local terms energy: -114.655627 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -525.881000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.881000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074089 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -142.738 Base-Backbone interact. energy: 0.123 local terms energy: -144.805308 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -521.425610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.425610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.973834 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -147.245 Base-Backbone interact. energy: -1.787 local terms energy: -127.254125 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -505.075201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771979 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -138.604 Base-Backbone interact. energy: 1.589 local terms energy: -118.410704 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.922641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.922641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129813 (E_RNA) where: Base-Base interactions energy: -449.309 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.001 local terms energy: -162.820669 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.184 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -603.364357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.364357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870350 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.002 local terms energy: -160.351678 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -597.310949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.310949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.352722 (E_RNA) where: Base-Base interactions energy: -439.695 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.002 local terms energy: -158.411633 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -592.088929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328453 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -150.793720 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -552.778161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.778161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215809 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -153.835 Base-Backbone interact. energy: 0.767 local terms energy: -147.496535 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -39.943 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: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -536.659332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973711 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -151.949 Base-Backbone interact. energy: 0.375 local terms energy: -125.784807 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -534.922398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.922398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372163 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -148.135 Base-Backbone interact. energy: 0.687 local terms energy: -139.881829 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -496.362621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.399623 (E_RNA) where: Base-Base interactions energy: -377.619 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.649 local terms energy: -120.130992 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -522.478157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.478157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541801 (E_RNA) where: Base-Base interactions energy: -383.553 where: short stacking energy: -148.099 Base-Backbone interact. energy: 0.153 local terms energy: -140.141741 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -516.875826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.875826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717438 (E_RNA) where: Base-Base interactions energy: -391.274 where: short stacking energy: -143.648 Base-Backbone interact. energy: 0.047 local terms energy: -126.490481 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -605.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166320 (E_RNA) where: Base-Base interactions energy: -442.894 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.000 local terms energy: -162.272417 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.746 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -602.124792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053095 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.049 local terms energy: -171.006032 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -603.742340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.742340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972082 (E_RNA) where: Base-Base interactions energy: -449.743 where: short stacking energy: -177.780 Base-Backbone interact. energy: -0.264 local terms energy: -153.965053 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -594.295643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535802 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.001 local terms energy: -160.547295 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -560.894061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400586 (E_RNA) where: Base-Base interactions energy: -425.736 where: short stacking energy: -158.489 Base-Backbone interact. energy: 2.970 local terms energy: -138.634326 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -545.563893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049189 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -155.816 Base-Backbone interact. energy: 1.435 local terms energy: -131.780708 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -41.367 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: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -523.734787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.734787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010516 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.585 local terms energy: -138.906565 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -42.997 Dist. restrs. and SS energy: 5.276 (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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -525.173457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.173457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.176478 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -138.850 Base-Backbone interact. energy: -1.325 local terms energy: -140.982234 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -490.850698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.811835 (E_RNA) where: Base-Base interactions energy: -369.668 where: short stacking energy: -132.342 Base-Backbone interact. energy: 0.464 local terms energy: -128.607934 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -511.101048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726600 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.279 local terms energy: -135.060450 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -42.413 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -612.504188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.504188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.041810 (E_RNA) where: Base-Base interactions energy: -453.074 where: short stacking energy: -179.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.966977 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -50.761 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -606.176193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.176193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.533824 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -173.919 Base-Backbone interact. energy: -0.454 local terms energy: -168.604173 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -592.772415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772790 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.002 local terms energy: -156.422898 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -593.440605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746872 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.461811 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -551.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914925 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -152.256 Base-Backbone interact. energy: 5.559 local terms energy: -148.681075 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634232 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -143.809 Base-Backbone interact. energy: 1.665 local terms energy: -136.462345 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -538.049316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925380 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -149.696 Base-Backbone interact. energy: -1.033 local terms energy: -132.948581 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -524.042811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.042811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978969 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -144.164 Base-Backbone interact. energy: 3.174 local terms energy: -137.804038 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -506.726467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.388864 (E_RNA) where: Base-Base interactions energy: -367.000 where: short stacking energy: -134.313 Base-Backbone interact. energy: 0.707 local terms energy: -141.095984 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -505.706800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.706800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.102846 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -147.142 Base-Backbone interact. energy: 0.308 local terms energy: -115.826622 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -612.198736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394019 (E_RNA) where: Base-Base interactions energy: -455.129 where: short stacking energy: -179.527 Base-Backbone interact. energy: -0.334 local terms energy: -156.930774 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -605.945114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.343971 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.006 local terms energy: -164.098200 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -593.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676664 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.366 local terms energy: -162.308249 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -588.302911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919555 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -170.330 Base-Backbone interact. energy: -0.001 local terms energy: -155.809247 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -537.385964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916194 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -147.902 Base-Backbone interact. energy: 1.489 local terms energy: -132.523654 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -550.066428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547496 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -156.296 Base-Backbone interact. energy: 0.126 local terms energy: -133.069969 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -529.790176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150234 (E_RNA) where: Base-Base interactions energy: -394.376 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.213 local terms energy: -136.560906 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 1.360 (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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -522.413982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172112 (E_RNA) where: Base-Base interactions energy: -390.553 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.742 local terms energy: -132.876835 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -514.427615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.823704 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -135.022 Base-Backbone interact. energy: 0.055 local terms energy: -139.430774 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -516.786644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.981202 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -145.192 Base-Backbone interact. energy: -1.019 local terms energy: -133.230370 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -616.955720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.955720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.254550 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.577 local terms energy: -176.012210 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -615.046649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.046649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.171375 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -176.982 Base-Backbone interact. energy: -0.212 local terms energy: -163.543018 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.082 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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -596.360821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.360821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535182 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -151.120844 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -48.958 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -606.116981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.116981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.213882 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -170.810238 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -535.933070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770756 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -151.357 Base-Backbone interact. energy: 0.262 local terms energy: -134.653146 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -535.635568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.635568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.236265 (E_RNA) where: Base-Base interactions energy: -401.326 where: short stacking energy: -151.591 Base-Backbone interact. energy: 0.922 local terms energy: -135.832245 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -520.395862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804283 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -141.365 Base-Backbone interact. energy: 2.394 local terms energy: -132.453988 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -501.107869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973538 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.930 local terms energy: -130.498996 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -501.539231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.539231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096871 (E_RNA) where: Base-Base interactions energy: -371.425 where: short stacking energy: -139.537 Base-Backbone interact. energy: -0.159 local terms energy: -131.512805 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -507.241093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.241093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509778 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -130.239 Base-Backbone interact. energy: 3.719 local terms energy: -122.164722 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -39.804 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -617.424451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.424451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.641133 (E_RNA) where: Base-Base interactions energy: -453.847 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -163.793832 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -608.744272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.775228 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.239 local terms energy: -163.175725 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.585 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -593.119860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386843 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.001 local terms energy: -155.758278 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -587.220562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712997 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.001 local terms energy: -158.677687 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -546.101838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.629652 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.001 local terms energy: -153.944568 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -547.343748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.343748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657144 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -155.580 Base-Backbone interact. energy: 0.499 local terms energy: -134.447059 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -40.028 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -527.870357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.702751 (E_RNA) where: Base-Base interactions energy: -390.784 where: short stacking energy: -145.058 Base-Backbone interact. energy: 1.089 local terms energy: -140.007245 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 1.832 (S_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: 233 Temperature: 1.250000 Total energy: -514.634148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.313620 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -141.005 Base-Backbone interact. energy: 0.513 local terms energy: -126.305511 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -487.632849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.177021 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.831 local terms energy: -119.549941 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 3.544 (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: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -511.374640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.374640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.815162 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -145.487 Base-Backbone interact. energy: 2.201 local terms energy: -128.604881 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -39.299 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -611.753583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.753583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.827199 (E_RNA) where: Base-Base interactions energy: -444.588 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.002 local terms energy: -167.237605 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.317 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -612.632884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.632884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.052126 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.004 local terms energy: -170.340527 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -599.805462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298591 (E_RNA) where: Base-Base interactions energy: -441.755 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.157 local terms energy: -158.386126 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.002 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -588.129033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.129033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352478 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.002 local terms energy: -144.283524 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.191 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -547.628919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.846840 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.915 local terms energy: -138.608204 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -38.789 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -537.372496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.372496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633109 (E_RNA) where: Base-Base interactions energy: -396.233 where: short stacking energy: -144.683 Base-Backbone interact. energy: 1.759 local terms energy: -143.159579 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -529.074732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685631 (E_RNA) where: Base-Base interactions energy: -395.849 where: short stacking energy: -149.569 Base-Backbone interact. energy: 1.094 local terms energy: -134.930443 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -37.875 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -524.337337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.701188 (E_RNA) where: Base-Base interactions energy: -384.006 where: short stacking energy: -142.132 Base-Backbone interact. energy: 1.426 local terms energy: -143.120788 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -505.221068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.981496 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -141.541 Base-Backbone interact. energy: 0.443 local terms energy: -129.191847 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -490.400419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.981976 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -131.410 Base-Backbone interact. energy: 3.227 local terms energy: -120.292942 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -39.325 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -614.469455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.469455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.770320 (E_RNA) where: Base-Base interactions energy: -448.596 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.583 local terms energy: -165.591236 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -607.316343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563028 (E_RNA) where: Base-Base interactions energy: -441.312 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.041 local terms energy: -166.209489 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -599.528197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.528197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600439 (E_RNA) where: Base-Base interactions energy: -441.233 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.380 local terms energy: -157.987400 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.682052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013078 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.649 local terms energy: -157.594869 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -543.944359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.604651 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -153.338 Base-Backbone interact. energy: -1.197 local terms energy: -131.302018 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -543.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.668991 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -152.371 Base-Backbone interact. energy: 4.881 local terms energy: -141.684378 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -521.374635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869858 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.596 local terms energy: -133.997049 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -504.677972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.677972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.793117 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -141.598 Base-Backbone interact. energy: 0.617 local terms energy: -126.656367 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -521.775911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.775911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777558 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -129.374 Base-Backbone interact. energy: -1.187 local terms energy: -142.408064 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -498.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.241827 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -134.819 Base-Backbone interact. energy: -0.538 local terms energy: -132.784019 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -619.793852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.793852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.980126 (E_RNA) where: Base-Base interactions energy: -457.567 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.576 local terms energy: -161.837650 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -613.442477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.704576 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -175.689 Base-Backbone interact. energy: -0.001 local terms energy: -166.489496 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -596.772679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.772679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949501 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.010 local terms energy: -163.553023 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.490 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -590.714575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060314 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.041 local terms energy: -157.723756 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -541.066781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.066781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531783 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -149.846 Base-Backbone interact. energy: 1.835 local terms energy: -142.025175 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -37.978 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: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -544.356297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923487 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -149.996 Base-Backbone interact. energy: 5.405 local terms energy: -142.594150 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -519.594110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.539794 (E_RNA) where: Base-Base interactions energy: -375.171 where: short stacking energy: -140.836 Base-Backbone interact. energy: -0.135 local terms energy: -149.233328 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -503.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.722961 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.428 local terms energy: -131.996916 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -512.988737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.487986 (E_RNA) where: Base-Base interactions energy: -386.786 where: short stacking energy: -143.187 Base-Backbone interact. energy: 0.423 local terms energy: -127.124901 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -511.098046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957960 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -144.197 Base-Backbone interact. energy: 0.170 local terms energy: -132.116239 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -612.290972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.290972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623063 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.011 local terms energy: -167.468305 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.213897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.455490 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.239 local terms energy: -159.327556 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.000 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -594.995564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070879 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.239 local terms energy: -155.695142 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.398 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: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -562.416029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933125 (E_RNA) where: Base-Base interactions energy: -420.579 where: short stacking energy: -157.408 Base-Backbone interact. energy: -1.155 local terms energy: -141.198418 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -585.110220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835548 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -150.788827 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -538.017803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.207170 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -153.328 Base-Backbone interact. energy: 0.358 local terms energy: -137.702892 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -43.023 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -507.314809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.314809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631254 (E_RNA) where: Base-Base interactions energy: -375.406 where: short stacking energy: -143.224 Base-Backbone interact. energy: 1.720 local terms energy: -136.945493 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -506.708807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.708807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919214 (E_RNA) where: Base-Base interactions energy: -377.393 where: short stacking energy: -142.173 Base-Backbone interact. energy: 0.262 local terms energy: -132.787875 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 3.210 (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: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -505.667085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.667085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.418932 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -135.276 Base-Backbone interact. energy: 0.844 local terms energy: -123.252328 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -495.614427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.614427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.447221 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -145.236 Base-Backbone interact. energy: 1.335 local terms energy: -118.332909 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -626.920991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.920991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.159420 (E_RNA) where: Base-Base interactions energy: -456.259 where: short stacking energy: -176.789 Base-Backbone interact. energy: -0.009 local terms energy: -170.891795 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -52.237 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -605.973355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.137903 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.161 local terms energy: -162.768876 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -598.485454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569939 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.000 local terms energy: -159.855028 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -564.458805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.458805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240136 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -154.329 Base-Backbone interact. energy: -1.552 local terms energy: -145.954939 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -579.753582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294055 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.002 local terms energy: -151.287081 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.305 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -540.143720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.935984 (E_RNA) where: Base-Base interactions energy: -403.436 where: short stacking energy: -146.752 Base-Backbone interact. energy: 1.600 local terms energy: -139.099840 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -538.312745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743026 (E_RNA) where: Base-Base interactions energy: -401.278 where: short stacking energy: -140.924 Base-Backbone interact. energy: 1.538 local terms energy: -139.003293 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -527.368442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864817 (E_RNA) where: Base-Base interactions energy: -392.099 where: short stacking energy: -137.841 Base-Backbone interact. energy: 0.429 local terms energy: -136.194395 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -516.039915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.977746 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -137.997 Base-Backbone interact. energy: 1.882 local terms energy: -134.355027 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -490.355296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.355296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469030 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -142.490 Base-Backbone interact. energy: -0.281 local terms energy: -132.766359 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -611.911472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.027848 (E_RNA) where: Base-Base interactions energy: -450.937 where: short stacking energy: -174.780 Base-Backbone interact. energy: -0.001 local terms energy: -161.089901 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -617.591444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.591444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.072633 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.172 local terms energy: -167.885156 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -601.852182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993436 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.599 local terms energy: -159.616304 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -590.265134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235636 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.157 local terms energy: -164.441540 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -538.464891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874220 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -151.913 Base-Backbone interact. energy: 5.700 local terms energy: -137.502396 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -529.649062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.649062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045399 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -155.263 Base-Backbone interact. energy: 1.460 local terms energy: -125.341114 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -515.406574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.406574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514211 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -146.694 Base-Backbone interact. energy: 1.604 local terms energy: -129.144722 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -510.937082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.937082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325491 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -140.045 Base-Backbone interact. energy: 5.109 local terms energy: -130.488517 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -514.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307839 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -150.752 Base-Backbone interact. energy: 0.264 local terms energy: -121.350196 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -457.509595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.509595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106700 (E_RNA) where: Base-Base interactions energy: -334.731 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.737 local terms energy: -131.638452 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -611.331834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.331834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495052 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.291 local terms energy: -169.384796 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.276 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -608.602636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.602636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.791023 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.006 local terms energy: -164.656686 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.980 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -598.080621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057786 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.174 local terms energy: -154.609835 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -595.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263478 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.321 local terms energy: -154.266592 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -542.774120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883814 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.608 local terms energy: -132.054576 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -37.639 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -522.773519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.773519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154544 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -137.415 Base-Backbone interact. energy: 3.340 local terms energy: -135.910342 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -524.224355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694361 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -143.878 Base-Backbone interact. energy: 2.711 local terms energy: -142.192167 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.470 (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: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -534.214853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.214853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.444954 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -151.287 Base-Backbone interact. energy: 4.032 local terms energy: -140.485551 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -468.019384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.019384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.860588 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -132.811 Base-Backbone interact. energy: -1.502 local terms energy: -120.949280 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -493.645573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.645573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.843487 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.608 local terms energy: -116.749989 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.409990 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.000 local terms energy: -167.132828 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -51.299 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.666441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.666441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183879 (E_RNA) where: Base-Base interactions energy: -447.829 where: short stacking energy: -176.020 Base-Backbone interact. energy: -0.246 local terms energy: -154.109336 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.949 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -587.446686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.446686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556015 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.122 local terms energy: -154.122664 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -596.554808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.060326 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.240 local terms energy: -162.409341 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -550.065136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.557351 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -149.821 Base-Backbone interact. energy: 2.391 local terms energy: -145.798800 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -537.525241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.525241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604109 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -157.526 Base-Backbone interact. energy: 1.190 local terms energy: -134.560012 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -544.259334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247403 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -153.293 Base-Backbone interact. energy: 1.875 local terms energy: -136.286013 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -518.471540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.471540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.444753 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -150.583 Base-Backbone interact. energy: 5.328 local terms energy: -129.224895 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -511.237920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.123388 (E_RNA) where: Base-Base interactions energy: -384.240 where: short stacking energy: -141.530 Base-Backbone interact. energy: -0.793 local terms energy: -127.090569 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -504.951813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.951813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145780 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -148.277 Base-Backbone interact. energy: 0.249 local terms energy: -123.916785 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.435301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744172 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.001 local terms energy: -169.938640 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -587.231972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329546 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.044 local terms energy: -153.325408 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -46.967 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: 242 Temperature: 1.000000 Total energy: -601.930980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605689 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.000 local terms energy: -165.084558 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -49.174 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -588.542098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045898 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.003 local terms energy: -159.722983 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -541.876470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406692 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.492 local terms energy: -132.489438 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -531.637982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.637982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934354 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -156.832 Base-Backbone interact. energy: 0.227 local terms energy: -122.246603 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -542.127616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.127616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.345267 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -144.770 Base-Backbone interact. energy: 5.168 local terms energy: -147.359168 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -515.152115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.948838 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.930 local terms energy: -119.483684 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.653 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -519.501905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.501905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.578632 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.158 local terms energy: -121.352749 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -474.952751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.952751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.052961 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.053 local terms energy: -109.259049 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -613.165798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.165798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.461751 (E_RNA) where: Base-Base interactions energy: -441.351 where: short stacking energy: -173.374 Base-Backbone interact. energy: -0.283 local terms energy: -171.827984 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.558 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.020434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209860 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.000 local terms energy: -164.886481 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -50.597 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.941556 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.044 local terms energy: -157.591939 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.464001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984110 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.166 local terms energy: -151.888925 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -548.939979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957684 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.543 local terms energy: -129.178932 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.487 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -540.835878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.835878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.091433 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.218 local terms energy: -135.065405 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -41.159 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -531.598479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.598479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043795 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -144.288 Base-Backbone interact. energy: 0.356 local terms energy: -130.010676 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -36.841 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -524.303108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673848 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -140.406 Base-Backbone interact. energy: -1.363 local terms energy: -137.427353 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -488.995611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.995611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.932613 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -141.953 Base-Backbone interact. energy: 6.156 local terms energy: -122.016378 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -516.813351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.813351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627528 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.442 local terms energy: -140.606598 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -612.905629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.905629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.385923 (E_RNA) where: Base-Base interactions energy: -452.350 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.156 local terms energy: -160.880086 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -613.127993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.433282 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -169.390407 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.711736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.965649 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.002 local terms energy: -159.716263 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.318 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -595.560477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.687900 (E_RNA) where: Base-Base interactions energy: -436.782 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.405 local terms energy: -158.500976 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -544.780747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.108179 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -156.312 Base-Backbone interact. energy: 0.745 local terms energy: -135.096371 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -39.485 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -544.734057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.247647 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -153.917 Base-Backbone interact. energy: 1.440 local terms energy: -141.109594 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -39.716 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -523.420277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.004775 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.295 local terms energy: -133.320549 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -39.732 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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -520.239361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.239361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387444 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -142.857 Base-Backbone interact. energy: 5.769 local terms energy: -135.831836 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -504.602692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385395 (E_RNA) where: Base-Base interactions energy: -374.962 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.490 local terms energy: -129.933081 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -508.554765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.554765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.752192 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -139.966 Base-Backbone interact. energy: 1.218 local terms energy: -124.014776 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -37.746 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -615.005965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.005965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.242447 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.000 local terms energy: -164.571798 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.488545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.488545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715009 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.332478 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -600.621316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.621316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828677 (E_RNA) where: Base-Base interactions energy: -433.946 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.043 local terms energy: -166.840352 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.366 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -551.905788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268491 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -153.448 Base-Backbone interact. energy: 3.127 local terms energy: -160.825270 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -582.010117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232691 (E_RNA) where: Base-Base interactions energy: -425.509 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.052 local terms energy: -156.670760 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -545.125554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443543 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.895 local terms energy: -136.882923 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -518.453992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216257 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -146.262 Base-Backbone interact. energy: 1.556 local terms energy: -125.465296 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -523.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391297 (E_RNA) where: Base-Base interactions energy: -391.327 where: short stacking energy: -147.554 Base-Backbone interact. energy: 0.693 local terms energy: -133.757019 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -494.197647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.197647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769614 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -139.928 Base-Backbone interact. energy: 1.022 local terms energy: -119.425493 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -509.923305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.923305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551971 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.535 local terms energy: -117.465989 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -619.064758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.064758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.254109 (E_RNA) where: Base-Base interactions energy: -454.592 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.000 local terms energy: -164.661932 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -605.139934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712696 (E_RNA) where: Base-Base interactions energy: -448.993 where: short stacking energy: -178.344 Base-Backbone interact. energy: -0.320 local terms energy: -156.399740 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -563.145301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.543111 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.570 local terms energy: -151.944883 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -593.974748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416220 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.164 local terms energy: -156.483780 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -548.319935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791798 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -146.338 Base-Backbone interact. energy: 0.398 local terms energy: -141.296553 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -574.449039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.449039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306073 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.006 local terms energy: -149.606520 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -530.054542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.523355 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.817 local terms energy: -145.832465 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -534.621923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297123 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -152.252 Base-Backbone interact. energy: 3.697 local terms energy: -136.327634 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -41.571 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -497.032327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.636744 (E_RNA) where: Base-Base interactions energy: -373.602 where: short stacking energy: -137.440 Base-Backbone interact. energy: 3.074 local terms energy: -129.109186 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -505.957982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.905200 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -139.463 Base-Backbone interact. energy: 3.151 local terms energy: -127.874555 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -617.946260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.946260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.438702 (E_RNA) where: Base-Base interactions energy: -455.516 where: short stacking energy: -175.917 Base-Backbone interact. energy: -0.002 local terms energy: -162.920927 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -581.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799975 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.553 local terms energy: -152.919977 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -43.528 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -604.778254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.031799 (E_RNA) where: Base-Base interactions energy: -440.375 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.133 local terms energy: -164.524428 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -587.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.998177 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -154.957020 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -536.704930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507578 (E_RNA) where: Base-Base interactions energy: -398.508 where: short stacking energy: -148.370 Base-Backbone interact. energy: 0.508 local terms energy: -141.507641 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 2.803 (S_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: 247 Temperature: 1.150000 Total energy: -544.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031737 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -153.862 Base-Backbone interact. energy: 1.164 local terms energy: -132.790196 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -571.822912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.194745 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.002 local terms energy: -155.054508 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -524.598119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359643 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -145.578 Base-Backbone interact. energy: 4.819 local terms energy: -136.383544 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -482.503954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.503954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.125611 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.646 local terms energy: -118.576379 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.230 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -480.499924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.211039 (E_RNA) where: Base-Base interactions energy: -367.647 where: short stacking energy: -130.078 Base-Backbone interact. energy: 0.561 local terms energy: -117.125236 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -612.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.156079 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -174.482 Base-Backbone interact. energy: -0.001 local terms energy: -167.139435 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.657 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -578.919322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.711244 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.163 local terms energy: -165.243608 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -603.167199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.167199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.690638 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.001 local terms energy: -165.546495 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -596.456420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.637138 (E_RNA) where: Base-Base interactions energy: -442.205 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.000 local terms energy: -154.431505 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.072 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: 248 Temperature: 1.100000 Total energy: -557.239944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.429802 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -154.071 Base-Backbone interact. energy: 3.246 local terms energy: -150.035969 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -523.602194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.602194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.607440 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -142.589 Base-Backbone interact. energy: 1.796 local terms energy: -138.751359 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -38.367 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -533.744374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568167 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -151.651 Base-Backbone interact. energy: 1.737 local terms energy: -134.601576 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -561.890314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001321 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.001 local terms energy: -139.432162 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -476.023468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.023468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828719 (E_RNA) where: Base-Base interactions energy: -353.191 where: short stacking energy: -129.405 Base-Backbone interact. energy: 0.247 local terms energy: -124.884246 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -30.449 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -487.287903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.287903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.489872 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -132.158 Base-Backbone interact. energy: 2.870 local terms energy: -125.848507 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -616.030008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.030008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257357 (E_RNA) where: Base-Base interactions energy: -446.395 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.016 local terms energy: -169.846393 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.027 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: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -613.422877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460635 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -173.527 Base-Backbone interact. energy: -0.122 local terms energy: -168.333235 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.770 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: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -562.678609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.186982 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.878 local terms energy: -149.390180 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.709844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.709844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106703 (E_RNA) where: Base-Base interactions energy: -428.783 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.000 local terms energy: -165.323537 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -546.533983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.533983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.393669 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -156.760 Base-Backbone interact. energy: 1.156 local terms energy: -123.112844 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -538.734746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.734746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360857 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -150.249 Base-Backbone interact. energy: 7.098 local terms energy: -146.149255 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -41.815 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: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -519.195597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.195597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.890178 (E_RNA) where: Base-Base interactions energy: -401.065 where: short stacking energy: -147.415 Base-Backbone interact. energy: 2.199 local terms energy: -121.024124 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -560.124628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.124628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528866 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.012 local terms energy: -141.602448 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.194107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.194107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.804667 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -124.286 Base-Backbone interact. energy: 1.826 local terms energy: -134.659515 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -498.276347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.276347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.997502 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.372 local terms energy: -127.001369 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 4.721 (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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -613.249564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.249564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.713390 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -176.517 Base-Backbone interact. energy: -0.002 local terms energy: -164.889544 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.976434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.329067 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.500 local terms energy: -166.328716 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -609.997565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279224 (E_RNA) where: Base-Base interactions energy: -446.107 where: short stacking energy: -173.199 Base-Backbone interact. energy: -0.001 local terms energy: -164.171229 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -555.835375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.835375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548413 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -154.803 Base-Backbone interact. energy: 4.455 local terms energy: -145.344161 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -43.960 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -550.484907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.073759 (E_RNA) where: Base-Base interactions energy: -404.584 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.310 local terms energy: -146.179777 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.203 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -531.259958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.998001 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -143.710 Base-Backbone interact. energy: 2.488 local terms energy: -139.964253 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -565.306008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891324 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.023 local terms energy: -144.823483 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -520.547652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085177 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -142.392 Base-Backbone interact. energy: 3.409 local terms energy: -134.158619 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -40.909 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -492.197939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078190 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -143.866 Base-Backbone interact. energy: 3.106 local terms energy: -122.575792 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -464.112886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.863478 (E_RNA) where: Base-Base interactions energy: -356.486 where: short stacking energy: -122.236 Base-Backbone interact. energy: 1.988 local terms energy: -114.365570 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 4.751 (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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -611.798610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.798610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180647 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.041 local terms energy: -172.734625 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -51.430 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -601.961919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.987203 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -172.460 Base-Backbone interact. energy: -0.002 local terms energy: -156.445956 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.513 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -603.634533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.727923 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.006 local terms energy: -163.142234 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -554.358108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258367 (E_RNA) where: Base-Base interactions energy: -409.236 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.583 local terms energy: -145.440113 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -40.827 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -548.208608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402404 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.311 local terms energy: -136.172282 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -580.968513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272728 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.001 local terms energy: -149.979531 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.513 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -527.929959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560049 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.577 local terms energy: -133.054422 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.131922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.152712 (E_RNA) where: Base-Base interactions energy: -384.231 where: short stacking energy: -139.744 Base-Backbone interact. energy: -1.503 local terms energy: -129.417926 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -40.201 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -521.363844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.363844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.836309 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -144.507 Base-Backbone interact. energy: 2.368 local terms energy: -131.708481 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.518 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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -474.656449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.656449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.980389 (E_RNA) where: Base-Base interactions energy: -347.304 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.518 local terms energy: -129.158079 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.152925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.152925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.311066 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.252242 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -606.363948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.363948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.571005 (E_RNA) where: Base-Base interactions energy: -442.971 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.000 local terms energy: -163.599532 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -48.794 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: 252 Temperature: 1.000000 Total energy: -600.021417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282271 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.770221 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -549.111505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.111505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993463 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.246 local terms energy: -139.958621 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.971 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -589.353672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665811 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -159.306233 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.108 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -536.615357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382857 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.476 local terms energy: -135.261681 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -514.895110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.895110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.850456 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.457 local terms energy: -130.340614 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -528.040711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622405 (E_RNA) where: Base-Base interactions energy: -398.835 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.862 local terms energy: -128.924512 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -40.850 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: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -503.432366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.432366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.686618 (E_RNA) where: Base-Base interactions energy: -367.286 where: short stacking energy: -141.482 Base-Backbone interact. energy: 0.343 local terms energy: -137.744423 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -514.789939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.789939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052408 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.163 local terms energy: -120.151073 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -615.851111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.851111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.098881 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.001 local terms energy: -171.222356 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -605.843294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.843294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107430 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.000 local terms energy: -162.343542 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -49.492 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.901050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.901050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204210 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.002 local terms energy: -151.203207 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -597.507582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624424 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.158420 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -540.603004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480406 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -154.495 Base-Backbone interact. energy: 0.082 local terms energy: -140.484821 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -37.870 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -559.948602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522481 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.225 local terms energy: -145.852915 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -36.453 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -514.447142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.447142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249377 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.572 local terms energy: -137.013998 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -491.234702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834919 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -130.876 Base-Backbone interact. energy: 0.105 local terms energy: -136.995479 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -39.087 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -515.395640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938938 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -135.432 Base-Backbone interact. energy: -0.827 local terms energy: -137.362817 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -41.042 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -512.368304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.326724 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -148.514 Base-Backbone interact. energy: 0.394 local terms energy: -130.262122 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -38.948 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -616.491981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.491981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.739613 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -175.000 Base-Backbone interact. energy: -0.001 local terms energy: -164.829001 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -600.912127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037591 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.002 local terms energy: -158.346529 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.404 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -610.488377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.488377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.589419 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.239 local terms energy: -166.982947 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.310 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -597.238866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.701539 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.126 local terms energy: -153.621804 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -50.018 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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -542.724366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034564 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -149.602 Base-Backbone interact. energy: -2.052 local terms energy: -137.445501 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -553.044130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.769392 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.706 local terms energy: -145.170606 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -505.546201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.546201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149885 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -138.445 Base-Backbone interact. energy: 0.350 local terms energy: -122.152799 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -508.611810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.708982 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -144.731 Base-Backbone interact. energy: -0.500 local terms energy: -131.746603 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -515.651874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.875647 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -146.233 Base-Backbone interact. energy: 2.421 local terms energy: -129.351715 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -499.585873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.585873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486717 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -132.892 Base-Backbone interact. energy: 3.485 local terms energy: -138.222072 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 2.901 (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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -614.642671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.642671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.995405 (E_RNA) where: Base-Base interactions energy: -449.940 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.001 local terms energy: -165.054245 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -604.625967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926009 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.000 local terms energy: -163.610649 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -595.838628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.838628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.968595 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.001 local terms energy: -159.783131 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -541.816395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149506 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.311 local terms energy: -142.780329 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -580.036529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.036529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.807896 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.013 local terms energy: -155.329370 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -53.107 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: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -519.731623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.731623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.528355 (E_RNA) where: Base-Base interactions energy: -384.326 where: short stacking energy: -143.804 Base-Backbone interact. energy: 0.204 local terms energy: -136.406638 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -533.852020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.688721 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -143.350 Base-Backbone interact. energy: -1.170 local terms energy: -149.072987 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -527.412469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940116 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -158.092 Base-Backbone interact. energy: 1.340 local terms energy: -139.961126 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -530.379818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.675283 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -146.850 Base-Backbone interact. energy: 5.480 local terms energy: -141.167795 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -40.647 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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -499.416828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927512 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -147.042 Base-Backbone interact. energy: -1.677 local terms energy: -120.565561 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -619.740000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.740000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.810800 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.002 local terms energy: -171.799696 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -609.165218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.258525 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.082 local terms energy: -166.249670 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.169 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.834299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.288730 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.002 local terms energy: -153.405620 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -570.536320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838103 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.341 local terms energy: -146.924487 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -593.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085455 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.078 local terms energy: -161.083728 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -506.724947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.724947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210524 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -140.035 Base-Backbone interact. energy: 1.926 local terms energy: -134.852947 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -526.014709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.014709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911308 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -148.868 Base-Backbone interact. energy: -1.029 local terms energy: -142.605209 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -511.757206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.266746 (E_RNA) where: Base-Base interactions energy: -380.303 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.529 local terms energy: -135.435657 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.739 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -507.430994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.430994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889103 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.380 local terms energy: -133.612163 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -507.280175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.280175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.566744 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -150.524 Base-Backbone interact. energy: 2.750 local terms energy: -115.179365 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -40.238 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -616.725231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.725231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.925304 (E_RNA) where: Base-Base interactions energy: -449.344 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -167.580145 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -51.968 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.447540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873255 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.191364 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -602.382370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.382370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515576 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.000 local terms energy: -156.942528 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.410 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -593.851727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980432 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.004 local terms energy: -157.476577 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.565 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: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -550.927771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.927771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.534556 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -160.859 Base-Backbone interact. energy: -1.349 local terms energy: -132.793072 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -539.569242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.569242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268266 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.686 local terms energy: -150.565526 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -495.758449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.758449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457171 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.363 local terms energy: -129.091174 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -34.607 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -515.431679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.431679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.751406 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -137.869 Base-Backbone interact. energy: -1.431 local terms energy: -129.594794 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 1.320 (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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -483.563953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.563953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.039052 (E_RNA) where: Base-Base interactions energy: -363.770 where: short stacking energy: -132.519 Base-Backbone interact. energy: -1.546 local terms energy: -127.722900 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 9.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -521.807361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.318744 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -150.874 Base-Backbone interact. energy: 3.449 local terms energy: -127.822620 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -40.577 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: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -604.278071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513039 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.013 local terms energy: -160.976520 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.608 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.367348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605118 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.002 local terms energy: -156.769828 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.794 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -603.547121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.723741 (E_RNA) where: Base-Base interactions energy: -446.831 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.000 local terms energy: -156.892528 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -49.029 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -592.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242504 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.003 local terms energy: -151.624859 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -550.095531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608746 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.708 local terms energy: -143.347698 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 1.513 (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: 258 Temperature: 1.150000 Total energy: -539.450842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348339 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.434 local terms energy: -142.071051 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -527.814608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775121 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -143.872 Base-Backbone interact. energy: -1.153 local terms energy: -131.696176 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -492.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.522975 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.470 local terms energy: -131.154645 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -519.191753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831286 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -139.502 Base-Backbone interact. energy: 2.048 local terms energy: -142.125009 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -495.202983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.202983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311830 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -136.310 Base-Backbone interact. energy: 0.212 local terms energy: -128.261485 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -619.377611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.377611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.634963 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.123 local terms energy: -166.347536 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -606.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313731 (E_RNA) where: Base-Base interactions energy: -442.538 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.477 local terms energy: -164.298694 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.587617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.767260 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.000 local terms energy: -157.584313 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.745 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: 259 Temperature: 1.050000 Total energy: -589.420487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.320633 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.014 local terms energy: -153.048966 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -50.065 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: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -547.231759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.231759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109376 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.601 local terms energy: -146.473914 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 1.878 (S_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: 259 Temperature: 1.150000 Total energy: -555.297195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379694 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -161.874 Base-Backbone interact. energy: 4.427 local terms energy: -134.336583 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -41.444 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: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -520.601980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.601980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949317 (E_RNA) where: Base-Base interactions energy: -387.392 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.846 local terms energy: -137.711282 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 5.347 (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: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -508.988848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.988848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.640875 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -134.402 Base-Backbone interact. energy: 1.710 local terms energy: -132.488415 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -482.867603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.002691 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.659 local terms energy: -126.394512 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.397196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.616585 (E_RNA) where: Base-Base interactions energy: -369.512 where: short stacking energy: -130.756 Base-Backbone interact. energy: 1.662 local terms energy: -114.766584 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -618.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.663074 (E_RNA) where: Base-Base interactions energy: -448.002 where: short stacking energy: -176.896 Base-Backbone interact. energy: -0.004 local terms energy: -170.657283 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -53.453 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -610.985438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233811 (E_RNA) where: Base-Base interactions energy: -445.686 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.361 local terms energy: -165.186990 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -599.633872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933500 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.001 local terms energy: -167.519287 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.077 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: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -590.068420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589322 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.289 local terms energy: -155.544489 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -554.145920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.879506 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -152.999 Base-Backbone interact. energy: 1.680 local terms energy: -141.654836 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -540.625711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872805 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.370 local terms energy: -134.034276 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.284 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -501.313623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.313623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886978 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.498 local terms energy: -118.444767 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -510.317660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053169 (E_RNA) where: Base-Base interactions energy: -388.022 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.075 local terms energy: -122.956471 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -499.500934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.500934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196112 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.406 local terms energy: -129.182372 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -477.980427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.478592 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.466 local terms energy: -132.821420 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -613.255408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.255408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383464 (E_RNA) where: Base-Base interactions energy: -455.786 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.002 local terms energy: -157.595200 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -608.249450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.334006 (E_RNA) where: Base-Base interactions energy: -443.401 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.001 local terms energy: -164.931057 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.280 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -597.759393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943730 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.000 local terms energy: -153.715149 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -563.103362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.528818 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -162.100 Base-Backbone interact. energy: -1.089 local terms energy: -140.616861 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -43.201 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -581.092413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611117 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.005 local terms energy: -151.763490 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -531.520379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.520379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.310477 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -147.252 Base-Backbone interact. energy: -1.817 local terms energy: -135.269891 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -530.396119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430655 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -143.950 Base-Backbone interact. energy: -1.534 local terms energy: -141.198057 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -509.708099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.708099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624708 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -137.784 Base-Backbone interact. energy: 2.315 local terms energy: -135.473343 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -531.601376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.207924 (E_RNA) where: Base-Base interactions energy: -394.800 where: short stacking energy: -144.477 Base-Backbone interact. energy: 1.736 local terms energy: -139.143873 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -488.153756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.153756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.327769 (E_RNA) where: Base-Base interactions energy: -362.130 where: short stacking energy: -133.363 Base-Backbone interact. energy: -0.963 local terms energy: -126.234830 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.174 (S_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: 262 Temperature: 0.900000 Total energy: -618.040999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.040999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.140700 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -178.750 Base-Backbone interact. energy: -0.240 local terms energy: -165.806383 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -603.616818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.913690 (E_RNA) where: Base-Base interactions energy: -438.450 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.575 local terms energy: -164.888850 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -602.644380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963771 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.000 local terms energy: -158.306845 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -558.617558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.617558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121966 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -155.430 Base-Backbone interact. energy: 0.737 local terms energy: -144.498783 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -586.946276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352681 (E_RNA) where: Base-Base interactions energy: -433.207 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.102 local terms energy: -154.043192 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -527.390317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.390317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.610459 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -148.329 Base-Backbone interact. energy: -1.596 local terms energy: -138.154366 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 4.220 (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: 262 Temperature: 1.200000 Total energy: -530.160547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.758708 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -146.714 Base-Backbone interact. energy: 1.280 local terms energy: -128.264208 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -518.680254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.005758 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -148.566 Base-Backbone interact. energy: 0.931 local terms energy: -125.733369 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -495.181084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.181084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488849 (E_RNA) where: Base-Base interactions energy: -375.141 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.220 local terms energy: -121.502379 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -494.054912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948808 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.796 local terms energy: -130.712297 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -38.562 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -624.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.621738 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.003 local terms energy: -172.872847 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.939 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: 263 Temperature: 0.950000 Total energy: -611.832600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.832600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.036517 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -177.195 Base-Backbone interact. energy: -0.000 local terms energy: -163.505105 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -608.111636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.111636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.569913 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.000 local terms energy: -167.974157 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -49.869 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -588.988057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151615 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.013 local terms energy: -147.721421 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -551.390786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.390786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634068 (E_RNA) where: Base-Base interactions energy: -413.560 where: short stacking energy: -160.003 Base-Backbone interact. energy: 1.984 local terms energy: -140.057530 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -531.588852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.588852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.054388 (E_RNA) where: Base-Base interactions energy: -398.445 where: short stacking energy: -146.226 Base-Backbone interact. energy: -0.301 local terms energy: -133.308726 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -550.892960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827393 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -155.832 Base-Backbone interact. energy: 0.013 local terms energy: -136.273209 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -517.752312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.752312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.255636 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -137.113 Base-Backbone interact. energy: 0.844 local terms energy: -132.438948 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -496.544983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.544983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.440250 (E_RNA) where: Base-Base interactions energy: -375.255 where: short stacking energy: -138.326 Base-Backbone interact. energy: 4.661 local terms energy: -126.846564 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -36.716 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: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -474.790455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971451 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -131.532 Base-Backbone interact. energy: -1.070 local terms energy: -127.022777 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -618.666499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.666499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.882853 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.000 local terms energy: -174.372544 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -601.809803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.051497 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.000 local terms energy: -162.325076 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.343 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -602.975019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.975019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517666 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.239 local terms energy: -159.409902 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.007666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507669 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.319 local terms energy: -156.207948 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -537.398109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.398109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805682 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -148.803 Base-Backbone interact. energy: -1.168 local terms energy: -144.021751 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -542.894362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323409 (E_RNA) where: Base-Base interactions energy: -399.544 where: short stacking energy: -153.235 Base-Backbone interact. energy: 1.052 local terms energy: -144.830980 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -533.545535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.268226 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -161.656 Base-Backbone interact. energy: 2.156 local terms energy: -130.180235 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -500.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318182 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.229 local terms energy: -121.645717 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -518.033726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.602640 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -147.139 Base-Backbone interact. energy: 1.366 local terms energy: -134.619307 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -471.882411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.947140 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -130.725 Base-Backbone interact. energy: 1.433 local terms energy: -116.451505 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -619.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.015546 (E_RNA) where: Base-Base interactions energy: -448.694 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.001 local terms energy: -171.320215 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -606.053316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.181902 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.122 local terms energy: -165.267427 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.015 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -601.907051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.907051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441974 (E_RNA) where: Base-Base interactions energy: -438.885 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.002 local terms energy: -163.555855 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -596.896211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598738 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.002 local terms energy: -162.081624 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -544.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408265 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -148.482 Base-Backbone interact. energy: 2.004 local terms energy: -135.263475 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -546.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765649 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -151.277 Base-Backbone interact. energy: -1.036 local terms energy: -148.590336 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -531.040145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.040145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509074 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -147.799 Base-Backbone interact. energy: -1.064 local terms energy: -133.976118 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -488.850771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.288720 (E_RNA) where: Base-Base interactions energy: -369.720 where: short stacking energy: -136.440 Base-Backbone interact. energy: 0.913 local terms energy: -122.482421 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -507.331253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.331253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.668986 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -133.230 Base-Backbone interact. energy: 3.346 local terms energy: -130.139899 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.619 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -484.858989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.858989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.360765 (E_RNA) where: Base-Base interactions energy: -369.371 where: short stacking energy: -129.018 Base-Backbone interact. energy: -0.965 local terms energy: -115.024734 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -35.529 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: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.367948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.446363 (E_RNA) where: Base-Base interactions energy: -458.469 where: short stacking energy: -175.354 Base-Backbone interact. energy: -0.001 local terms energy: -153.976056 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -50.854 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: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -613.546118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.546118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761210 (E_RNA) where: Base-Base interactions energy: -451.697 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.007 local terms energy: -162.057217 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -600.633193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.633193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953930 (E_RNA) where: Base-Base interactions energy: -448.231 where: short stacking energy: -174.889 Base-Backbone interact. energy: -0.001 local terms energy: -152.722176 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.837 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -591.530076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955192 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.782 local terms energy: -157.219066 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.296 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -547.025199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.025199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.853477 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -150.524 Base-Backbone interact. energy: -1.242 local terms energy: -150.221285 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -43.952 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -530.102873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.102873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562785 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -157.067 Base-Backbone interact. energy: 4.399 local terms energy: -134.021665 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -501.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674955 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -140.297 Base-Backbone interact. energy: -0.282 local terms energy: -131.957865 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -519.650036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.650036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398293 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -148.436 Base-Backbone interact. energy: 0.577 local terms energy: -129.924108 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.979 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -500.417571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.417571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.009783 (E_RNA) where: Base-Base interactions energy: -375.850 where: short stacking energy: -146.358 Base-Backbone interact. energy: 0.353 local terms energy: -127.512726 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 2.592 (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: 266 Temperature: 1.350000 Total energy: -502.905629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.905629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.635322 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.228 local terms energy: -133.838781 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -610.245044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.510316 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -173.556 Base-Backbone interact. energy: -0.001 local terms energy: -163.911198 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -611.699017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.699017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.040632 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.043 local terms energy: -166.337479 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -590.064940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.064940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553117 (E_RNA) where: Base-Base interactions energy: -434.700 where: short stacking energy: -170.213 Base-Backbone interact. energy: -1.723 local terms energy: -154.129211 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -44.778 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -595.432106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976457 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.000 local terms energy: -163.899036 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -542.213243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.599044 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -149.725 Base-Backbone interact. energy: 0.010 local terms energy: -142.528587 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -42.878 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -535.478966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.339142 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -149.739 Base-Backbone interact. energy: -1.106 local terms energy: -138.236100 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -500.289481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.289481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.532647 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -132.822 Base-Backbone interact. energy: 1.186 local terms energy: -133.061410 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 2.243 (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: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -516.138514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.138514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.131889 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.088 local terms energy: -135.092764 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -501.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671080 (E_RNA) where: Base-Base interactions energy: -383.478 where: short stacking energy: -140.892 Base-Backbone interact. energy: 2.818 local terms energy: -121.011377 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -510.198802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624658 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -138.602 Base-Backbone interact. energy: -1.548 local terms energy: -135.939455 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.927997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432400 (E_RNA) where: Base-Base interactions energy: -449.580 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.208 local terms energy: -159.643656 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -596.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666836 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.000 local terms energy: -161.551272 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.245 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -596.935499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082033 (E_RNA) where: Base-Base interactions energy: -432.756 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.245 local terms energy: -164.080345 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.298 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.333697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936319 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.001 local terms energy: -155.925645 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -51.538 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: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -557.462408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142800 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -155.908 Base-Backbone interact. energy: -1.065 local terms energy: -142.724406 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -522.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847497 (E_RNA) where: Base-Base interactions energy: -389.995 where: short stacking energy: -142.816 Base-Backbone interact. energy: -1.364 local terms energy: -131.488832 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -509.148722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.148722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.615621 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.320 local terms energy: -131.922053 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -34.857 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -482.957381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.957381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.059846 (E_RNA) where: Base-Base interactions energy: -364.532 where: short stacking energy: -135.807 Base-Backbone interact. energy: 2.388 local terms energy: -122.915850 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -507.733982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132496 (E_RNA) where: Base-Base interactions energy: -382.838 where: short stacking energy: -136.619 Base-Backbone interact. energy: 0.773 local terms energy: -129.067053 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -500.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.608548 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -137.895 Base-Backbone interact. energy: -0.050 local terms energy: -126.270695 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -38.177 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -612.555105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.555105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.843108 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.004 local terms energy: -169.406926 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -50.175 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -607.483962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.483962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732044 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.000 local terms energy: -165.176509 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -49.883 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.566773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.284538 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.323 local terms energy: -161.570070 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -586.954929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.251375 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.293 local terms energy: -154.111827 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -50.896 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: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -560.702489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.006678 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -150.313 Base-Backbone interact. energy: -1.572 local terms energy: -151.624095 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -41.587 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -531.555572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270811 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -143.295 Base-Backbone interact. energy: 0.443 local terms energy: -135.593257 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -534.469971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.469971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.381339 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.704 local terms energy: -141.874886 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -518.849681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.300538 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -144.996 Base-Backbone interact. energy: 0.871 local terms energy: -128.437289 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -38.677 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -476.295521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.295521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427978 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -130.409 Base-Backbone interact. energy: 1.559 local terms energy: -119.048248 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -33.738 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -474.520177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.520177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.721545 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -139.042 Base-Backbone interact. energy: 1.181 local terms energy: -120.481040 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -598.583167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774814 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.001 local terms energy: -155.882769 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.052 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -610.211756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.468553 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.847815 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -48.652 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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.300017 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.002 local terms energy: -156.683518 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.696 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -601.482145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668395 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.042 local terms energy: -161.113999 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -51.989 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -548.438766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.438766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009304 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -154.384 Base-Backbone interact. energy: 2.970 local terms energy: -143.040838 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -37.549 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -526.280559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.714303 (E_RNA) where: Base-Base interactions energy: -387.385 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.625 local terms energy: -138.704458 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.989 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -532.844416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.844416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.720823 (E_RNA) where: Base-Base interactions energy: -389.604 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.829 local terms energy: -143.287495 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -506.230890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.230890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938142 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -134.644 Base-Backbone interact. energy: 0.623 local terms energy: -133.149500 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -36.084 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -496.161960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.981318 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -131.627 Base-Backbone interact. energy: -0.693 local terms energy: -127.085486 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -460.680358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.680358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.150823 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -126.224 Base-Backbone interact. energy: 2.272 local terms energy: -120.227214 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.616526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.616526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694889 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.290 local terms energy: -167.665978 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.470 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -606.389852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.389852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.738496 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -175.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.581442 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -594.084861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343354 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.003 local terms energy: -161.240851 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -599.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.434117 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.002 local terms energy: -169.600193 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -542.311750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624148 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -149.634 Base-Backbone interact. energy: 0.502 local terms energy: -144.806199 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.527002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.818698 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -148.999 Base-Backbone interact. energy: 0.832 local terms energy: -139.404649 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -42.691 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -513.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.017231 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.648 local terms energy: -126.251618 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -510.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.827354 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -136.383 Base-Backbone interact. energy: -1.214 local terms energy: -138.091952 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -508.691556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.386506 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.339 local terms energy: -129.853470 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -446.553364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.553364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137537 (E_RNA) where: Base-Base interactions energy: -333.437 where: short stacking energy: -129.845 Base-Backbone interact. energy: 0.678 local terms energy: -117.378455 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -29.382 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -611.586202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.586202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687823 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.004 local terms energy: -162.635681 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.430 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.782790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.531058 (E_RNA) where: Base-Base interactions energy: -445.641 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.004 local terms energy: -156.886853 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.944 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -597.173412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.173412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578286 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.965351 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -597.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960888 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.244 local terms energy: -158.864157 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -543.290582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.290582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596701 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.578 local terms energy: -139.591918 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -533.396074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.396074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.168701 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -144.813 Base-Backbone interact. energy: 1.384 local terms energy: -142.057522 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -511.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.128188 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -136.714 Base-Backbone interact. energy: -1.631 local terms energy: -130.811847 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -516.536543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.882204 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -143.254 Base-Backbone interact. energy: 4.754 local terms energy: -129.985760 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 3.346 (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: 272 Temperature: 1.300000 Total energy: -527.421853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.421853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815209 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -148.346 Base-Backbone interact. energy: -1.324 local terms energy: -126.289209 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -40.019 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -454.325113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.325113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.885936 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -125.458 Base-Backbone interact. energy: 1.870 local terms energy: -109.407860 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -608.764137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.229711 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.165 local terms energy: -163.731195 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.797 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -606.317127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.626273 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.001 local terms energy: -156.855563 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -598.432863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763357 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.123 local terms energy: -160.715098 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.127817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.455763 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.007 local terms energy: -157.583988 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -557.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299238 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.303 local terms energy: -141.624906 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -41.592 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -548.635110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.635110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.615487 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -159.114 Base-Backbone interact. energy: 2.927 local terms energy: -134.916876 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -517.888240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.520966 (E_RNA) where: Base-Base interactions energy: -377.329 where: short stacking energy: -142.175 Base-Backbone interact. energy: 0.066 local terms energy: -141.258240 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -509.911284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.694987 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -132.496 Base-Backbone interact. energy: 0.175 local terms energy: -130.312171 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -516.690630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341096 (E_RNA) where: Base-Base interactions energy: -372.308 where: short stacking energy: -131.803 Base-Backbone interact. energy: -0.279 local terms energy: -144.753685 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -466.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.467551 (E_RNA) where: Base-Base interactions energy: -335.605 where: short stacking energy: -114.511 Base-Backbone interact. energy: 1.425 local terms energy: -133.287555 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.419290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.419290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.810158 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.575 local terms energy: -166.961321 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.331611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936334 (E_RNA) where: Base-Base interactions energy: -446.819 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.197 local terms energy: -156.920502 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.981 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: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -604.479953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.717142 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.221 local terms energy: -166.838561 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -595.219621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606496 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.000 local terms energy: -155.307608 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -552.355024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.355024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276203 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -153.920 Base-Backbone interact. energy: 1.178 local terms energy: -146.981771 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -539.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956758 (E_RNA) where: Base-Base interactions energy: -396.115 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.776 local terms energy: -143.065559 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -530.251148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.431986 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -150.132 Base-Backbone interact. energy: -1.334 local terms energy: -120.290491 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -514.204068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.292318 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -138.138 Base-Backbone interact. energy: -0.296 local terms energy: -132.541011 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.308 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -503.943551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.943551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055534 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.860 local terms energy: -132.157592 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -481.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.432121 (E_RNA) where: Base-Base interactions energy: -355.284 where: short stacking energy: -135.815 Base-Backbone interact. energy: 3.022 local terms energy: -130.169716 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -612.786158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.786158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.192399 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.123 local terms energy: -172.797900 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -600.230951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064028 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.580 local terms energy: -166.474529 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -605.171711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.458989 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -166.348949 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -607.939990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899801 (E_RNA) where: Base-Base interactions energy: -449.153 where: short stacking energy: -172.231 Base-Backbone interact. energy: -0.002 local terms energy: -159.745363 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -541.176801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.176801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361834 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -153.128 Base-Backbone interact. energy: 0.522 local terms energy: -142.971806 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -522.893882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.893882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.153346 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -147.207 Base-Backbone interact. energy: 0.252 local terms energy: -135.106840 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 7.259 (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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -526.482298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.482298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119737 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -141.042 Base-Backbone interact. energy: 4.061 local terms energy: -133.440221 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.385 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -517.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.400735 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.344 local terms energy: -141.250822 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -489.412893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.412893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027178 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -131.965 Base-Backbone interact. energy: 1.790 local terms energy: -123.042461 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -492.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.107790 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -138.761 Base-Backbone interact. energy: 0.635 local terms energy: -135.625104 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -38.823 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.032232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228927 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -172.456 Base-Backbone interact. energy: -0.182 local terms energy: -166.051744 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -608.126156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.126156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496490 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.012 local terms energy: -160.567816 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -604.114256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.408540 (E_RNA) where: Base-Base interactions energy: -444.834 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.576 local terms energy: -158.998203 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.492 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -595.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.837783 (E_RNA) where: Base-Base interactions energy: -438.459 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.290 local terms energy: -157.088375 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -557.629750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072541 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -158.385 Base-Backbone interact. energy: 1.570 local terms energy: -149.216392 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -42.045 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -542.007233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.007233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744762 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.746 local terms energy: -131.034447 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -519.411041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.758299 (E_RNA) where: Base-Base interactions energy: -384.764 where: short stacking energy: -145.020 Base-Backbone interact. energy: -1.345 local terms energy: -133.648537 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -40.708 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -517.556884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.556884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632679 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -131.233 Base-Backbone interact. energy: -1.066 local terms energy: -130.504550 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -510.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556983 (E_RNA) where: Base-Base interactions energy: -370.004 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.392 local terms energy: -141.945114 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -486.429340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.429340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.645666 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -135.740 Base-Backbone interact. energy: 6.177 local terms energy: -126.269927 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -617.046457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.046457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.303256 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.010 local terms energy: -165.485004 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -598.688457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009394 (E_RNA) where: Base-Base interactions energy: -436.392 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.435 local terms energy: -162.298371 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -599.166713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413338 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -174.806 Base-Backbone interact. energy: 0.258 local terms energy: -158.084343 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.022 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -595.443434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.443434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.202464 (E_RNA) where: Base-Base interactions energy: -436.891 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.002 local terms energy: -159.308764 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -542.907743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930397 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -155.502 Base-Backbone interact. energy: 0.210 local terms energy: -133.238732 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -546.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.345125 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -152.589 Base-Backbone interact. energy: -1.367 local terms energy: -140.481618 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -530.239989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926957 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -147.826 Base-Backbone interact. energy: 2.537 local terms energy: -132.371902 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -510.685779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.685779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458881 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -141.448 Base-Backbone interact. energy: 3.756 local terms energy: -137.864140 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -502.498714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.498714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.145625 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -135.926 Base-Backbone interact. energy: 1.127 local terms energy: -138.783848 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -487.066308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.066308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525418 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -132.623 Base-Backbone interact. energy: -0.814 local terms energy: -126.294888 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -614.046846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.046846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236701 (E_RNA) where: Base-Base interactions energy: -449.891 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.004 local terms energy: -164.341527 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.273 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.861677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892222 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -173.599 Base-Backbone interact. energy: -0.246 local terms energy: -162.139888 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.067 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: 278 Temperature: 1.000000 Total energy: -609.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.840856 (E_RNA) where: Base-Base interactions energy: -456.979 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.002 local terms energy: -152.859580 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -598.174562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519779 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.132208 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -543.898557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.912264 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -146.781 Base-Backbone interact. energy: 0.102 local terms energy: -150.963317 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -541.872001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.872001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556104 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -150.789 Base-Backbone interact. energy: 1.194 local terms energy: -127.597255 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -521.565943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.565943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008180 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -136.207 Base-Backbone interact. energy: 1.933 local terms energy: -144.503127 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -495.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.894021 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -144.993 Base-Backbone interact. energy: 0.869 local terms energy: -123.818529 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -485.330988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.330988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.994435 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -131.301 Base-Backbone interact. energy: 5.603 local terms energy: -125.197657 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -509.019824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.019824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105706 (E_RNA) where: Base-Base interactions energy: -385.311 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.799 local terms energy: -123.996166 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.871814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.225206 (E_RNA) where: Base-Base interactions energy: -449.200 where: short stacking energy: -174.797 Base-Backbone interact. energy: 0.987 local terms energy: -162.012462 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -611.286211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564547 (E_RNA) where: Base-Base interactions energy: -444.009 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.003 local terms energy: -167.552545 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -603.497031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.887034 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.002 local terms energy: -162.712780 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -593.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.808033 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.000 local terms energy: -161.397568 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -549.866144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.365049 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -151.765 Base-Backbone interact. energy: -1.285 local terms energy: -141.082667 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -542.449318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.449318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.808488 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -151.981 Base-Backbone interact. energy: 2.503 local terms energy: -143.627860 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -535.262499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.709608 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -149.386 Base-Backbone interact. energy: 2.352 local terms energy: -137.959010 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -498.108031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805697 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -133.732 Base-Backbone interact. energy: 4.229 local terms energy: -131.819160 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 1.698 (S_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: 279 Temperature: 1.300000 Total energy: -476.938007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.938007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.845239 (E_RNA) where: Base-Base interactions energy: -359.728 where: short stacking energy: -130.287 Base-Backbone interact. energy: 3.949 local terms energy: -124.065859 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -484.663042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958043 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -134.646 Base-Backbone interact. energy: 2.115 local terms energy: -123.507690 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -612.646281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.646281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.971195 (E_RNA) where: Base-Base interactions energy: -443.433 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.001 local terms energy: -169.537458 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.250 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: 280 Temperature: 0.950000 Total energy: -594.949915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.139273 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.249 local terms energy: -156.331074 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.866265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.110588 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.001 local terms energy: -161.257529 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.115347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744197 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.044 local terms energy: -158.576271 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -49.121 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -549.002126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201005 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -152.299 Base-Backbone interact. energy: 0.889 local terms energy: -155.663889 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -542.861569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.861569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425656 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.462 local terms energy: -142.795931 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -531.390517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.390517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.836684 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.603 local terms energy: -128.985433 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.446 (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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -481.937636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.800067 (E_RNA) where: Base-Base interactions energy: -360.357 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.788 local terms energy: -123.654466 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -502.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.691738 (E_RNA) where: Base-Base interactions energy: -381.929 where: short stacking energy: -136.916 Base-Backbone interact. energy: 0.672 local terms energy: -123.435096 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -485.853946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.853946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.600861 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.178 local terms energy: -127.744880 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 4.747 (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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -616.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.588840 (E_RNA) where: Base-Base interactions energy: -451.187 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.124 local terms energy: -165.277566 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.846569 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.003 local terms energy: -165.775816 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -51.697 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.111353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243304 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.196 local terms energy: -161.655049 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -591.273122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630107 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.001 local terms energy: -149.664478 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.576 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -546.291182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654298 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -150.219 Base-Backbone interact. energy: -1.445 local terms energy: -143.987067 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.363 (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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -543.263441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.530888 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -149.029 Base-Backbone interact. energy: -1.658 local terms energy: -137.500966 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -533.137348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.137348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572854 (E_RNA) where: Base-Base interactions energy: -398.185 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.658 local terms energy: -136.046252 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -39.187 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -484.852634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.552945 (E_RNA) where: Base-Base interactions energy: -362.870 where: short stacking energy: -128.697 Base-Backbone interact. energy: 0.371 local terms energy: -124.808372 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -464.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.404918 (E_RNA) where: Base-Base interactions energy: -336.163 where: short stacking energy: -118.614 Base-Backbone interact. energy: 0.561 local terms energy: -136.803772 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -461.036700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.036700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.224430 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.333 local terms energy: -126.508302 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -621.218544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.218544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.403810 (E_RNA) where: Base-Base interactions energy: -452.309 where: short stacking energy: -176.430 Base-Backbone interact. energy: -0.402 local terms energy: -168.693442 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.344 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -605.083565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.338178 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.050 local terms energy: -165.486323 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.672 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -595.712280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991809 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -163.674 Base-Backbone interact. energy: -1.073 local terms energy: -163.735337 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -601.874302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.874302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261933 (E_RNA) where: Base-Base interactions energy: -450.617 where: short stacking energy: -172.036 Base-Backbone interact. energy: -0.001 local terms energy: -151.644001 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -552.877186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.356073 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -156.079 Base-Backbone interact. energy: 0.334 local terms energy: -136.874396 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -41.829 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: 282 Temperature: 1.150000 Total energy: -549.912282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.912282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602002 (E_RNA) where: Base-Base interactions energy: -411.510 where: short stacking energy: -158.055 Base-Backbone interact. energy: 2.765 local terms energy: -141.856623 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -532.242410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.963736 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -146.760 Base-Backbone interact. energy: 1.517 local terms energy: -128.976998 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -496.866104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.866104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.209710 (E_RNA) where: Base-Base interactions energy: -368.964 where: short stacking energy: -141.113 Base-Backbone interact. energy: 3.105 local terms energy: -134.805945 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -460.657180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.657180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.845095 (E_RNA) where: Base-Base interactions energy: -341.433 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.116 local terms energy: -122.296786 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 3.188 (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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -472.170125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.170125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.148857 (E_RNA) where: Base-Base interactions energy: -353.230 where: short stacking energy: -139.680 Base-Backbone interact. energy: 2.360 local terms energy: -124.278954 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 2.979 (S_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: 283 Temperature: 0.900000 Total energy: -612.435378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.435378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932271 (E_RNA) where: Base-Base interactions energy: -449.988 where: short stacking energy: -175.266 Base-Backbone interact. energy: -0.001 local terms energy: -162.943908 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.768 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.372659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.372659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838812 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.028 local terms energy: -169.208384 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -52.112 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -600.962863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177126 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.290 local terms energy: -160.288936 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -611.796605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.796605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937355 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.239 local terms energy: -161.582679 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -546.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757040 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -150.476 Base-Backbone interact. energy: 1.096 local terms energy: -138.905265 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -544.718525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847608 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.759 local terms energy: -148.546242 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -531.602379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896515 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.023 local terms energy: -136.477238 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -498.023623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.023623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248499 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -135.377 Base-Backbone interact. energy: 0.656 local terms energy: -120.862852 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -462.436071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.436071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.749179 (E_RNA) where: Base-Base interactions energy: -327.780 where: short stacking energy: -118.395 Base-Backbone interact. energy: 1.017 local terms energy: -140.986689 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -475.662068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.662068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.014271 (E_RNA) where: Base-Base interactions energy: -368.745 where: short stacking energy: -137.104 Base-Backbone interact. energy: -0.012 local terms energy: -109.258066 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -617.327821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.327821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.597982 (E_RNA) where: Base-Base interactions energy: -452.877 where: short stacking energy: -174.417 Base-Backbone interact. energy: -0.000 local terms energy: -164.720212 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -50.495 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.566709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.996531 (E_RNA) where: Base-Base interactions energy: -443.460 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.003 local terms energy: -161.534079 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -602.589807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.589807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747680 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.030 local terms energy: -162.364293 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.429 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -593.033741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.033741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312799 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.485301 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -50.811 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -538.575976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.139430 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.304 local terms energy: -143.548087 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -539.067052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653166 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.306 local terms energy: -141.530129 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -37.978 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -530.733295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657974 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -144.466 Base-Backbone interact. energy: -1.391 local terms energy: -144.021535 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -481.636955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.636955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.770720 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -135.652 Base-Backbone interact. energy: 0.021 local terms energy: -121.141586 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -499.165684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720237 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.024 local terms energy: -126.942755 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.555 (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: 284 Temperature: 1.350000 Total energy: -448.086438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.086438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.779008 (E_RNA) where: Base-Base interactions energy: -334.728 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.301 local terms energy: -118.749557 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 5.693 (S_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: 285 Temperature: 0.900000 Total energy: -603.833162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170668 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.005 local terms energy: -163.774672 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.907628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.046067 (E_RNA) where: Base-Base interactions energy: -448.959 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.001 local terms energy: -161.086301 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.432 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: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -592.291193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649697 (E_RNA) where: Base-Base interactions energy: -438.211 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -154.437619 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.632 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -585.743165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.233346 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.156 local terms energy: -155.305471 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.854 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -545.553125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.553125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916456 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -148.744 Base-Backbone interact. energy: -2.200 local terms energy: -137.964498 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -527.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393952 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -147.785 Base-Backbone interact. energy: 0.902 local terms energy: -131.155567 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -528.756946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.756946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.429550 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -144.942 Base-Backbone interact. energy: 4.046 local terms energy: -129.055693 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -497.837348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.837348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.948139 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -132.378 Base-Backbone interact. energy: 1.687 local terms energy: -132.459470 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -482.059160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.059160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.409647 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -131.305 Base-Backbone interact. energy: 1.089 local terms energy: -131.640251 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -471.835900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.835900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.314186 (E_RNA) where: Base-Base interactions energy: -355.946 where: short stacking energy: -127.573 Base-Backbone interact. energy: 0.806 local terms energy: -119.174699 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 2.478 (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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -610.081157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.081157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081157 (E_RNA) where: Base-Base interactions energy: -451.076 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.002 local terms energy: -159.003208 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.312 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -603.493618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.972977 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.012 local terms energy: -160.618644 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -608.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.894361 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.000 local terms energy: -165.065794 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.967380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.967380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003240 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.608 local terms energy: -142.329072 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -50.465 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -544.803813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.803813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480024 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.961 local terms energy: -144.969339 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -528.217083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.217083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926965 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.030 local terms energy: -137.449136 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -40.927 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -516.370941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.370941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.845074 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -141.331 Base-Backbone interact. energy: 1.224 local terms energy: -130.266503 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -513.584732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.119666 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -141.312 Base-Backbone interact. energy: 2.585 local terms energy: -130.052738 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -37.816 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -476.363237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.363237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.044808 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -130.959 Base-Backbone interact. energy: -0.068 local terms energy: -105.064301 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -448.100484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.100484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.435312 (E_RNA) where: Base-Base interactions energy: -336.030 where: short stacking energy: -123.466 Base-Backbone interact. energy: 0.914 local terms energy: -122.319020 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -615.524763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.524763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.666371 (E_RNA) where: Base-Base interactions energy: -450.677 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.535 local terms energy: -164.453888 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.733302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836700 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.004 local terms energy: -162.661079 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.409 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -598.291052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.375737 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.151527 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -590.330992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476168 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -159.285281 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -45.802 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -542.892139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.892139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238107 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.211 local terms energy: -147.571131 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -520.670316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.670316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405091 (E_RNA) where: Base-Base interactions energy: -377.658 where: short stacking energy: -141.775 Base-Backbone interact. energy: 0.533 local terms energy: -145.279861 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -521.901309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293171 (E_RNA) where: Base-Base interactions energy: -383.453 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.661 local terms energy: -139.764018 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -516.792741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.417463 (E_RNA) where: Base-Base interactions energy: -394.529 where: short stacking energy: -149.407 Base-Backbone interact. energy: 3.002 local terms energy: -125.890413 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -38.648 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -477.743373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.914244 (E_RNA) where: Base-Base interactions energy: -357.101 where: short stacking energy: -139.266 Base-Backbone interact. energy: -2.186 local terms energy: -121.627097 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 3.171 (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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -451.366322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.366322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.748600 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.671 local terms energy: -105.518502 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 3.382 (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: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -615.917127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.917127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.004183 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.529 local terms energy: -171.814049 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -48.683 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -602.635014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880324 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -165.190247 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -597.641989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720883 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.002 local terms energy: -152.257297 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.577 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: 288 Temperature: 1.050000 Total energy: -593.937560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.937560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.303528 (E_RNA) where: Base-Base interactions energy: -444.501 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.006 local terms energy: -149.796459 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.612 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -516.707967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.707967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.389045 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -140.447 Base-Backbone interact. energy: 1.603 local terms energy: -133.530159 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -542.145440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538792 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.621 local terms energy: -149.960628 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -523.661491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.661491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.005263 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -148.314 Base-Backbone interact. energy: 0.122 local terms energy: -125.311140 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -514.721624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.721624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512913 (E_RNA) where: Base-Base interactions energy: -390.802 where: short stacking energy: -148.977 Base-Backbone interact. energy: 2.033 local terms energy: -126.743598 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -38.546 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -462.793266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.793266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463996 (E_RNA) where: Base-Base interactions energy: -344.858 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.062 local terms energy: -120.544590 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -482.384723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.384723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.437079 (E_RNA) where: Base-Base interactions energy: -356.524 where: short stacking energy: -128.270 Base-Backbone interact. energy: -1.335 local terms energy: -126.398268 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -618.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.094119 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -176.932 Base-Backbone interact. energy: -0.070 local terms energy: -173.654816 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -52.830 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -610.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146433 (E_RNA) where: Base-Base interactions energy: -453.816 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.041 local terms energy: -156.289556 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.688 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: 289 Temperature: 1.000000 Total energy: -599.949988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971510 (E_RNA) where: Base-Base interactions energy: -454.575 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.001 local terms energy: -145.395628 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.635 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: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -529.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019617 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -145.020 Base-Backbone interact. energy: 1.526 local terms energy: -144.660587 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.983163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.983163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582752 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.000 local terms energy: -155.876045 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -48.412 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -536.897143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.897143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071891 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.254 local terms energy: -137.892124 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -546.882901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.882901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537153 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -152.416 Base-Backbone interact. energy: 0.348 local terms energy: -147.309140 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -528.153826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.270975 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -148.022 Base-Backbone interact. energy: 1.385 local terms energy: -136.143761 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -455.031106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.031106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.237600 (E_RNA) where: Base-Base interactions energy: -330.745 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.713 local terms energy: -128.779687 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 5.206 (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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -500.144875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973011 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -136.406 Base-Backbone interact. energy: 1.767 local terms energy: -129.511406 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.466792 (E_RNA) where: Base-Base interactions energy: -454.016 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.001 local terms energy: -162.450254 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -607.315545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.315545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.751865 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.004 local terms energy: -155.444283 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.689497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.689497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923333 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.004 local terms energy: -158.462535 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.871 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: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -539.191119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.191119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504659 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -143.963 Base-Backbone interact. energy: 1.099 local terms energy: -133.022805 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -40.373 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: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -587.933165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250835 (E_RNA) where: Base-Base interactions energy: -428.545 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.002 local terms energy: -159.704516 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -534.607953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.607953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884447 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -156.042 Base-Backbone interact. energy: 1.886 local terms energy: -133.455835 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -525.680173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.680173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377572 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -146.451 Base-Backbone interact. energy: -1.588 local terms energy: -145.804292 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -522.748340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183951 (E_RNA) where: Base-Base interactions energy: -389.468 where: short stacking energy: -148.110 Base-Backbone interact. energy: 2.411 local terms energy: -137.126648 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -506.624558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.624558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143668 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -138.145 Base-Backbone interact. energy: 1.078 local terms energy: -127.111531 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.838 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -449.981039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.981039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.779897 (E_RNA) where: Base-Base interactions energy: -334.298 where: short stacking energy: -125.425 Base-Backbone interact. energy: 0.741 local terms energy: -121.222377 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.323170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.323170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524641 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.000 local terms energy: -161.524998 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -614.154267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.154267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.320492 (E_RNA) where: Base-Base interactions energy: -452.060 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.240 local terms energy: -162.021303 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -602.755904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102059 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.205 local terms energy: -156.743060 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -597.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445163 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.001 local terms energy: -154.672295 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -542.392895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.392895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818970 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -149.412 Base-Backbone interact. energy: 0.272 local terms energy: -138.395714 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.233 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -533.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.991625 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -152.158 Base-Backbone interact. energy: -2.259 local terms energy: -134.814748 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -520.255778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.255778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.047526 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.623 local terms energy: -137.666260 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.792 (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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -513.085021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.972618 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.581 local terms energy: -132.707535 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -520.882196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.093701 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.938 local terms energy: -132.587694 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -455.585857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.585857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.361257 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -133.215 Base-Backbone interact. energy: 4.485 local terms energy: -119.714107 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -617.985106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.985106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.161213 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -172.859 Base-Backbone interact. energy: -0.001 local terms energy: -169.221149 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.856 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -609.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.346419 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.575 local terms energy: -168.737856 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -51.837 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.984039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.984039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074913 (E_RNA) where: Base-Base interactions energy: -444.106 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.000 local terms energy: -154.968280 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -592.082597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.082597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311676 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.577 local terms energy: -160.979981 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.971 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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -550.118957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.851731 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -153.601 Base-Backbone interact. energy: 0.244 local terms energy: -147.942046 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -533.863037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.863037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.911857 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.747 local terms energy: -132.982776 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -513.236273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.841062 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -134.318 Base-Backbone interact. energy: 5.794 local terms energy: -143.563818 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -503.518437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416596 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -144.030 Base-Backbone interact. energy: 6.099 local terms energy: -135.984269 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -437.616698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.616698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.631995 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -113.784 Base-Backbone interact. energy: 0.762 local terms energy: -128.853654 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -493.507192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.355780 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -136.055 Base-Backbone interact. energy: 0.623 local terms energy: -127.587915 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -612.688572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.688572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.853275 (E_RNA) where: Base-Base interactions energy: -455.874 where: short stacking energy: -177.788 Base-Backbone interact. energy: -0.043 local terms energy: -156.936183 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -50.973 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -610.266578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.532369 (E_RNA) where: Base-Base interactions energy: -439.267 where: short stacking energy: -170.484 Base-Backbone interact. energy: -0.289 local terms energy: -170.976763 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -599.927888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082681 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.002 local terms energy: -164.691195 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.169 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -544.260074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.250425 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -151.480 Base-Backbone interact. energy: 0.047 local terms energy: -144.970161 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -592.351051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078215 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -169.586 Base-Backbone interact. energy: -1.141 local terms energy: -157.580443 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -526.566421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.171715 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.587 local terms energy: -139.140048 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -536.006817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.006817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583792 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -146.662 Base-Backbone interact. energy: 0.765 local terms energy: -146.240298 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -533.324706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.324706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587091 (E_RNA) where: Base-Base interactions energy: -400.605 where: short stacking energy: -147.308 Base-Backbone interact. energy: 1.089 local terms energy: -134.449687 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -454.314275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.314275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.634890 (E_RNA) where: Base-Base interactions energy: -342.690 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.248 local terms energy: -120.696252 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 9.321 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -496.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.770922 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -138.292 Base-Backbone interact. energy: 0.891 local terms energy: -116.032142 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.454 (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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -610.912841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.026666 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -173.195 Base-Backbone interact. energy: -0.361 local terms energy: -169.278182 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.926 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -602.725969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.725969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966010 (E_RNA) where: Base-Base interactions energy: -445.827 where: short stacking energy: -171.418 Base-Backbone interact. energy: -0.001 local terms energy: -157.138720 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -598.407344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659460 (E_RNA) where: Base-Base interactions energy: -442.284 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.164 local terms energy: -156.211156 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -46.356 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -539.334160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.334160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803706 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -144.501 Base-Backbone interact. energy: -1.198 local terms energy: -145.010248 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -586.102572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296171 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.582 local terms energy: -160.614055 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -549.010208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327876 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.781 local terms energy: -142.007339 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.318 (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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -521.841767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895633 (E_RNA) where: Base-Base interactions energy: -385.949 where: short stacking energy: -147.596 Base-Backbone interact. energy: 0.057 local terms energy: -138.003957 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 2.054 (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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -515.359917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.359917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.435992 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -144.792 Base-Backbone interact. energy: 3.347 local terms energy: -132.184652 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -517.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.828227 (E_RNA) where: Base-Base interactions energy: -392.413 where: short stacking energy: -146.570 Base-Backbone interact. energy: 1.627 local terms energy: -128.607460 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -467.307905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.307905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.348775 (E_RNA) where: Base-Base interactions energy: -342.304 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.036 local terms energy: -133.009384 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 8.041 (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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.125401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.125401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.388281 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.244 local terms energy: -168.420360 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -52.403 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: 295 Temperature: 0.950000 Total energy: -615.750373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.750373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847874 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -175.616 Base-Backbone interact. energy: -0.002 local terms energy: -168.041986 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.362 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -601.047906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435542 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.000 local terms energy: -160.023164 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -596.699105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.930001 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.001 local terms energy: -159.911204 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.446 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: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -534.854554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.854554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005434 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -141.705 Base-Backbone interact. energy: -1.101 local terms energy: -145.477902 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 2.151 (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: 295 Temperature: 1.150000 Total energy: -535.931011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.931011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473518 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -146.357 Base-Backbone interact. energy: -1.015 local terms energy: -136.844923 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -537.838031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.838031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484535 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -152.231 Base-Backbone interact. energy: 4.329 local terms energy: -139.410506 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -530.257767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.257767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976502 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -150.145 Base-Backbone interact. energy: 1.145 local terms energy: -139.832984 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -516.272960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.272960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302521 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.185 local terms energy: -136.277856 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -39.876 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: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -439.734633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.131391 (E_RNA) where: Base-Base interactions energy: -328.789 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.052 local terms energy: -115.500662 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -616.730092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.730092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.882236 (E_RNA) where: Base-Base interactions energy: -456.342 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.000 local terms energy: -162.049970 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -614.910865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.954144 (E_RNA) where: Base-Base interactions energy: -449.344 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.240 local terms energy: -165.371136 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -50.348 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -588.968938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323574 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.001 local terms energy: -155.927443 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -595.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684183 (E_RNA) where: Base-Base interactions energy: -434.675 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.156 local terms energy: -160.852794 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.193 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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -545.342916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304946 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.494 local terms energy: -146.533136 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -532.488315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.488315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.496898 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -142.175 Base-Backbone interact. energy: -1.016 local terms energy: -133.435945 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -520.892381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.166819 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -146.692 Base-Backbone interact. energy: 0.709 local terms energy: -131.164918 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -510.440985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.440985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.330304 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -137.332 Base-Backbone interact. energy: -1.846 local terms energy: -134.137096 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -514.049629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.251663 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -141.252 Base-Backbone interact. energy: 0.467 local terms energy: -125.608767 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -447.517135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.517135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.322849 (E_RNA) where: Base-Base interactions energy: -340.624 where: short stacking energy: -126.263 Base-Backbone interact. energy: 0.008 local terms energy: -111.706292 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -612.937718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.937718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191002 (E_RNA) where: Base-Base interactions energy: -452.532 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.001 local terms energy: -162.083152 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -604.368032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.368032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459266 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.315 local terms energy: -160.615345 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -598.045782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.045782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206495 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.124925 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -592.912665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.912665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127829 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.000 local terms energy: -153.597089 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -541.774148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575975 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.712 local terms energy: -137.515771 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.950967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.950967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641367 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.932 local terms energy: -143.585522 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.690 (S_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: 297 Temperature: 1.200000 Total energy: -512.951078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484131 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -148.090 Base-Backbone interact. energy: 0.026 local terms energy: -125.628164 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -505.382036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.427937 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -139.107 Base-Backbone interact. energy: 2.499 local terms energy: -135.059192 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -39.580 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: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -516.071916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507097 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -143.456 Base-Backbone interact. energy: 5.334 local terms energy: -136.261730 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.854 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: 297 Temperature: 1.350000 Total energy: -454.162949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.162949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.689420 (E_RNA) where: Base-Base interactions energy: -341.711 where: short stacking energy: -123.048 Base-Backbone interact. energy: 6.070 local terms energy: -123.419843 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.112696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.112696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.278555 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.000 local terms energy: -166.532185 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -602.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.790141 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.000 local terms energy: -160.187342 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -600.609088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022820 (E_RNA) where: Base-Base interactions energy: -439.370 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.164 local terms energy: -161.488636 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.584 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: 298 Temperature: 1.050000 Total energy: -585.993955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585744 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.123 local terms energy: -158.517035 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.306 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -541.059623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733400 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.865 local terms energy: -147.615024 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -532.149338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.775691 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -148.411 Base-Backbone interact. energy: 1.612 local terms energy: -145.957316 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -39.155 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -526.966484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.966484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.165619 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -150.528 Base-Backbone interact. energy: 1.841 local terms energy: -134.430433 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -505.816863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.816863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.268478 (E_RNA) where: Base-Base interactions energy: -372.418 where: short stacking energy: -134.843 Base-Backbone interact. energy: 0.396 local terms energy: -136.246009 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -512.398866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.398866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.683112 (E_RNA) where: Base-Base interactions energy: -389.975 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.101 local terms energy: -122.607217 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -40.217 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: 298 Temperature: 1.350000 Total energy: -471.838972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.838972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.440761 (E_RNA) where: Base-Base interactions energy: -357.258 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.380 local terms energy: -116.802055 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -615.301858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.301858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.359159 (E_RNA) where: Base-Base interactions energy: -455.709 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.002 local terms energy: -159.647455 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -609.352992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019528 (E_RNA) where: Base-Base interactions energy: -442.252 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.001 local terms energy: -167.904471 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.667 (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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.098297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170386 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.244 local terms energy: -159.629346 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.730339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.889817 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.001 local terms energy: -146.139524 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -545.920631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.920631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544910 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -153.045 Base-Backbone interact. energy: 0.792 local terms energy: -142.302787 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -538.243251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267963 (E_RNA) where: Base-Base interactions energy: -401.724 where: short stacking energy: -153.115 Base-Backbone interact. energy: 3.868 local terms energy: -141.412478 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -532.375113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.375113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864710 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.839 local terms energy: -136.692351 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -516.393134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.393134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.789139 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -144.850 Base-Backbone interact. energy: -1.364 local terms energy: -138.183628 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -509.777121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405223 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -153.264 Base-Backbone interact. energy: 1.200 local terms energy: -113.079778 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -480.228922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.228922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877919 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -140.391 Base-Backbone interact. energy: 2.410 local terms energy: -115.078249 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.649 (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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -615.852794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.133941 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.000 local terms energy: -174.383570 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -52.493 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920362 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.002 local terms energy: -156.257643 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -599.143063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213987 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.041 local terms energy: -165.127377 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -592.373464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608751 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.285 local terms energy: -151.408653 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -545.409015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277739 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -149.370 Base-Backbone interact. energy: 2.386 local terms energy: -148.477299 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -39.072 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -539.436392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.796277 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -149.945 Base-Backbone interact. energy: 0.196 local terms energy: -135.548510 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -534.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731816 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -150.282 Base-Backbone interact. energy: 0.319 local terms energy: -131.351721 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -505.756089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.756089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.217926 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -144.997 Base-Backbone interact. energy: 6.563 local terms energy: -127.288719 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.742 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: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -521.091042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574298 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -153.253 Base-Backbone interact. energy: 3.095 local terms energy: -126.956293 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -470.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.741479 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -134.230 Base-Backbone interact. energy: 2.917 local terms energy: -121.487079 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.635 (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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -614.512741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.512741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.739886 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -174.413 Base-Backbone interact. energy: -0.000 local terms energy: -164.961162 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -610.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988103 (E_RNA) where: Base-Base interactions energy: -447.121 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.010 local terms energy: -163.857366 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -593.634838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.634838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936239 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.242 local terms energy: -157.145939 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -594.331100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791283 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -172.119 Base-Backbone interact. energy: -0.002 local terms energy: -153.262272 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -49.813 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -535.048515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.081084 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -142.610 Base-Backbone interact. energy: 1.405 local terms energy: -139.016204 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 3.033 (S_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: 301 Temperature: 1.150000 Total energy: -549.354938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962051 (E_RNA) where: Base-Base interactions energy: -406.816 where: short stacking energy: -158.347 Base-Backbone interact. energy: 2.117 local terms energy: -145.262856 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.185 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -526.970824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.716871 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -144.334 Base-Backbone interact. energy: 0.138 local terms energy: -141.837353 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -526.690547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.796524 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -146.339 Base-Backbone interact. energy: 0.364 local terms energy: -140.675093 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -515.234853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.577202 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -142.156 Base-Backbone interact. energy: 4.407 local terms energy: -128.800096 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.364 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: 301 Temperature: 1.350000 Total energy: -473.651748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.651748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.686888 (E_RNA) where: Base-Base interactions energy: -361.882 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.083 local terms energy: -114.452429 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -613.046800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.046800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.181071 (E_RNA) where: Base-Base interactions energy: -449.908 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.291 local terms energy: -162.982519 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -49.947 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -610.085949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.437138 (E_RNA) where: Base-Base interactions energy: -443.459 where: short stacking energy: -174.511 Base-Backbone interact. energy: -0.122 local terms energy: -166.856169 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.959148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.325050 (E_RNA) where: Base-Base interactions energy: -441.771 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.314 local terms energy: -156.240516 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.941633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281592 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.001 local terms energy: -151.267679 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -539.742260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417451 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -151.855 Base-Backbone interact. energy: 0.344 local terms energy: -140.557763 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -533.824108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.824108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348859 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -147.911 Base-Backbone interact. energy: 0.148 local terms energy: -133.209696 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -38.445 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -534.443567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091303 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -147.142 Base-Backbone interact. energy: 2.280 local terms energy: -135.832977 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -526.866145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.595972 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -150.756 Base-Backbone interact. energy: 1.272 local terms energy: -132.893201 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -524.529664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.529664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.983988 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.620 local terms energy: -132.667250 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -41.232 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -460.183890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.183890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.404567 (E_RNA) where: Base-Base interactions energy: -338.437 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.037 local terms energy: -126.929980 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 5.221 (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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -612.952707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.232164 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.002 local terms energy: -170.013623 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -604.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097904 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.002 local terms energy: -158.039621 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -596.595874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928692 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -158.873613 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -589.251651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.251651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697304 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.042 local terms energy: -152.877408 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.228 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -556.379876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687523 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -156.472 Base-Backbone interact. energy: 2.623 local terms energy: -142.647322 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -523.708822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.094677 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -141.806 Base-Backbone interact. energy: 0.066 local terms energy: -146.970926 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -536.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.791049 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -151.510 Base-Backbone interact. energy: 0.711 local terms energy: -138.626374 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -516.121060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.125448 (E_RNA) where: Base-Base interactions energy: -386.168 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.468 local terms energy: -130.490174 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -502.661232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.661232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.778769 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -137.452 Base-Backbone interact. energy: -1.177 local terms energy: -130.011598 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -468.943421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.943421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428319 (E_RNA) where: Base-Base interactions energy: -348.784 where: short stacking energy: -119.867 Base-Backbone interact. energy: 3.091 local terms energy: -126.840627 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.693431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.258114 (E_RNA) where: Base-Base interactions energy: -453.925 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.332828 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.001630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.348202 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.000 local terms energy: -170.087777 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -596.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686409 (E_RNA) where: Base-Base interactions energy: -439.072 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.000 local terms energy: -157.614248 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -594.505255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271746 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.628 local terms energy: -163.055296 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -553.480114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.480114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101835 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.272 local terms energy: -145.510026 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -39.344 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -538.554983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.554983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.499431 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.862 local terms energy: -148.067614 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -533.686436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805197 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.568 local terms energy: -139.670650 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -41.984 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -511.103034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.833186 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -131.622 Base-Backbone interact. energy: 0.141 local terms energy: -129.594128 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -501.103641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579698 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -142.853 Base-Backbone interact. energy: 1.287 local terms energy: -127.881254 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -460.912076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.912076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338433 (E_RNA) where: Base-Base interactions energy: -347.416 where: short stacking energy: -129.710 Base-Backbone interact. energy: -0.462 local terms energy: -115.637913 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -609.131447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.756937 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.630 local terms energy: -163.393384 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -602.416822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014948 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.053 local terms energy: -163.255151 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.855793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.855793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345185 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.579 local terms energy: -162.275258 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -594.541776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776322 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.000 local terms energy: -162.269865 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -549.596407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.691868 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.652 local terms energy: -145.170392 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -523.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.688090 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -147.582 Base-Backbone interact. energy: 1.030 local terms energy: -129.287777 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -517.718336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.636329 (E_RNA) where: Base-Base interactions energy: -384.920 where: short stacking energy: -149.505 Base-Backbone interact. energy: -1.208 local terms energy: -136.508387 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -505.954564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.945870 (E_RNA) where: Base-Base interactions energy: -377.731 where: short stacking energy: -140.716 Base-Backbone interact. energy: 0.368 local terms energy: -132.583152 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -494.023998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.023998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.592595 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -149.459 Base-Backbone interact. energy: 2.305 local terms energy: -110.957678 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -480.140110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.140110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.789653 (E_RNA) where: Base-Base interactions energy: -365.670 where: short stacking energy: -131.555 Base-Backbone interact. energy: 2.892 local terms energy: -120.420402 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -613.549230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.549230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561767 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.612 local terms energy: -167.188832 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.269 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -600.083171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.185889 (E_RNA) where: Base-Base interactions energy: -443.840 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.343863 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -49.645 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -600.887553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.887553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.467395 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.399 local terms energy: -162.208305 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.613 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -582.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229613 (E_RNA) where: Base-Base interactions energy: -438.818 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.124 local terms energy: -143.376343 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -549.577620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.577620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466123 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -150.733 Base-Backbone interact. energy: 1.300 local terms energy: -138.237227 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -539.530188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.083796 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.801 local terms energy: -140.848884 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -531.006886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371373 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -150.737 Base-Backbone interact. energy: 0.297 local terms energy: -126.867111 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -525.969959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.969959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984857 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -151.939 Base-Backbone interact. energy: 1.656 local terms energy: -127.784832 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -487.022519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.799353 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.033 local terms energy: -120.042815 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -487.196889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.196889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750359 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -139.847 Base-Backbone interact. energy: 2.945 local terms energy: -118.626719 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 4.553 (S_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: 307 Temperature: 0.900000 Total energy: -609.173475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.173475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469081 (E_RNA) where: Base-Base interactions energy: -446.853 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.006 local terms energy: -162.609833 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.427 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.716858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064362 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.011 local terms energy: -170.716750 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.826 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: 307 Temperature: 1.000000 Total energy: -595.418182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597887 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.002 local terms energy: -154.658966 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.033 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.683260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278406 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -171.631 Base-Backbone interact. energy: 0.734 local terms energy: -149.535024 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -552.083027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.566826 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -153.334 Base-Backbone interact. energy: 0.389 local terms energy: -141.442806 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -539.988171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.988171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501231 (E_RNA) where: Base-Base interactions energy: -406.100 where: short stacking energy: -155.140 Base-Backbone interact. energy: 0.666 local terms energy: -135.067701 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -40.857 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: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -521.516580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.516580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796315 (E_RNA) where: Base-Base interactions energy: -392.970 where: short stacking energy: -148.702 Base-Backbone interact. energy: -0.083 local terms energy: -130.743411 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -535.693833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.693833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.000121 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -147.314 Base-Backbone interact. energy: 0.946 local terms energy: -139.436358 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -485.484438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.484438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.743419 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -136.517 Base-Backbone interact. energy: 1.163 local terms energy: -124.503833 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -493.840299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.840299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.731821 (E_RNA) where: Base-Base interactions energy: -369.115 where: short stacking energy: -139.835 Base-Backbone interact. energy: 1.017 local terms energy: -127.634162 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.848418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.848418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051320 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -176.191 Base-Backbone interact. energy: -0.001 local terms energy: -164.502771 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -601.789078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.789078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489973 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -167.813 Base-Backbone interact. energy: 0.988 local terms energy: -159.342971 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.840 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -607.181353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522451 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -176.532 Base-Backbone interact. energy: -0.042 local terms energy: -164.052927 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -587.142093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910909 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -156.065219 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -47.793 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -543.648425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.648425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001497 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -155.582 Base-Backbone interact. energy: -1.367 local terms energy: -135.013771 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -534.977911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489759 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -154.179 Base-Backbone interact. energy: 3.964 local terms energy: -134.038229 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -530.445714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.445714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136690 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.001 local terms energy: -136.277230 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -520.110462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.110462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.822553 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -145.316 Base-Backbone interact. energy: 1.300 local terms energy: -131.489670 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -494.362420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728600 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -140.160 Base-Backbone interact. energy: 2.128 local terms energy: -120.419641 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -486.225728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.225728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.302816 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -120.648 Base-Backbone interact. energy: 0.324 local terms energy: -139.526189 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.194626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605623 (E_RNA) where: Base-Base interactions energy: -444.130 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.042 local terms energy: -165.433980 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -51.195 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -606.729136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969156 (E_RNA) where: Base-Base interactions energy: -448.041 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.280 local terms energy: -158.648460 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -597.305903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.305903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639224 (E_RNA) where: Base-Base interactions energy: -439.799 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.647 local terms energy: -158.277536 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -596.051122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.690355 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.001 local terms energy: -159.687959 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -551.348569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878510 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.580 local terms energy: -145.595804 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -537.528958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.528958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880214 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.797 local terms energy: -138.297039 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -530.822137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150094 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -146.653 Base-Backbone interact. energy: 0.367 local terms energy: -136.692339 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -527.110233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703437 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -151.560 Base-Backbone interact. energy: 1.094 local terms energy: -130.778965 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -36.811 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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -487.934908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.934908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.047126 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -135.727 Base-Backbone interact. energy: 0.998 local terms energy: -124.742308 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -486.613100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656017 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.027 local terms energy: -121.673971 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -606.067333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472344 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.008 local terms energy: -168.016039 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -615.860045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.860045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.306389 (E_RNA) where: Base-Base interactions energy: -458.499 where: short stacking energy: -180.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.806443 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -598.815743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198123 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.002 local terms energy: -157.287772 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.508 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -595.535780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659500 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.426 local terms energy: -157.528212 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -530.371850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089852 (E_RNA) where: Base-Base interactions energy: -388.935 where: short stacking energy: -140.278 Base-Backbone interact. energy: -2.231 local terms energy: -141.076227 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -547.160594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732721 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -149.768 Base-Backbone interact. energy: 3.722 local terms energy: -149.395471 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -530.515657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.515657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.090210 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -153.356 Base-Backbone interact. energy: 1.495 local terms energy: -128.994377 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -530.096024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.472106 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.449 local terms energy: -131.079018 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -500.137911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.137911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.043867 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -136.464 Base-Backbone interact. energy: 2.054 local terms energy: -128.113265 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -505.107841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157188 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -140.247 Base-Backbone interact. energy: 1.559 local terms energy: -125.701368 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -613.291706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.291706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442181 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.003 local terms energy: -163.099368 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -51.143 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -598.105228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.105228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587155 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.001 local terms energy: -157.427626 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -592.940689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437832 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.028 local terms energy: -158.833986 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -593.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.497611 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.012 local terms energy: -164.246485 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.476 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -537.847420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266369 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.195 local terms energy: -140.785962 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -39.366 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -538.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575214 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -145.769 Base-Backbone interact. energy: 0.141 local terms energy: -145.432393 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -520.190650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756824 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -140.635 Base-Backbone interact. energy: 2.267 local terms energy: -141.443158 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -532.090692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925776 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -148.876 Base-Backbone interact. energy: -1.858 local terms energy: -134.138471 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.818 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -496.441751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.162095 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.105 local terms energy: -131.302220 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -513.343236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.867019 (E_RNA) where: Base-Base interactions energy: -397.139 where: short stacking energy: -146.431 Base-Backbone interact. energy: 1.813 local terms energy: -118.540350 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.443 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -618.890363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.890363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.290996 (E_RNA) where: Base-Base interactions energy: -446.285 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.451 local terms energy: -172.555065 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.550 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.944147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.267222 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.070 local terms energy: -153.761723 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -602.721420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960984 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.123 local terms energy: -170.029462 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.214 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: 312 Temperature: 1.050000 Total energy: -603.344789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.720822 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.001 local terms energy: -160.194348 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.611 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: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -528.689517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.755480 (E_RNA) where: Base-Base interactions energy: -386.907 where: short stacking energy: -141.100 Base-Backbone interact. energy: -0.538 local terms energy: -144.607380 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -537.413261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357025 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.472 local terms energy: -130.500576 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -527.308201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.308201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.748830 (E_RNA) where: Base-Base interactions energy: -400.272 where: short stacking energy: -147.840 Base-Backbone interact. energy: -1.018 local terms energy: -128.587247 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -518.587785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.587785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062062 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.881 local terms energy: -118.907011 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -35.290 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: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -514.565393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.565393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891187 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -143.163 Base-Backbone interact. energy: 0.519 local terms energy: -131.687741 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -498.385167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.385167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.637128 (E_RNA) where: Base-Base interactions energy: -376.175 where: short stacking energy: -140.103 Base-Backbone interact. energy: 0.029 local terms energy: -123.491515 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -37.551 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -613.205648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.668496 (E_RNA) where: Base-Base interactions energy: -451.940 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.286 local terms energy: -161.442764 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.091 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -604.052391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.326582 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.186260 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -591.056997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210876 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.018 local terms energy: -155.946653 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.893 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: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -587.828496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052823 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.010 local terms energy: -148.538321 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -48.691 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -533.958589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.958589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.446538 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -162.423 Base-Backbone interact. energy: 0.709 local terms energy: -111.667249 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -538.747446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.665835 (E_RNA) where: Base-Base interactions energy: -403.891 where: short stacking energy: -153.251 Base-Backbone interact. energy: 0.941 local terms energy: -136.716434 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -531.569275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.569275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.324387 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -148.979 Base-Backbone interact. energy: -2.111 local terms energy: -127.988331 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -509.428661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.428661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671868 (E_RNA) where: Base-Base interactions energy: -372.896 where: short stacking energy: -138.739 Base-Backbone interact. energy: 0.516 local terms energy: -139.292073 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -478.640804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.218810 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -130.670 Base-Backbone interact. energy: -0.387 local terms energy: -135.050712 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 2.578 (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: 313 Temperature: 1.350000 Total energy: -478.845262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.845262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.467251 (E_RNA) where: Base-Base interactions energy: -364.856 where: short stacking energy: -135.816 Base-Backbone interact. energy: 1.760 local terms energy: -119.371122 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -621.032473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.032473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.126399 (E_RNA) where: Base-Base interactions energy: -451.893 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.042 local terms energy: -169.191224 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.128 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: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -612.437536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.437536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.511700 (E_RNA) where: Base-Base interactions energy: -445.912 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.302 local terms energy: -166.297734 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.461 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -600.562441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912201 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.004 local terms energy: -163.290985 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -577.698609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918310 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.071 local terms energy: -151.089987 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.932 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: 314 Temperature: 1.100000 Total energy: -543.066166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619158 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -145.415 Base-Backbone interact. energy: 0.312 local terms energy: -149.456807 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -532.250019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.250019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.783041 (E_RNA) where: Base-Base interactions energy: -392.675 where: short stacking energy: -143.817 Base-Backbone interact. energy: -0.629 local terms energy: -139.766956 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -551.527639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.703682 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -151.238 Base-Backbone interact. energy: 1.479 local terms energy: -143.430914 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -521.869997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845416 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -146.235 Base-Backbone interact. energy: 1.136 local terms energy: -136.391543 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.823749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.302505 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -137.197 Base-Backbone interact. energy: 0.655 local terms energy: -139.110022 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 1.479 (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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -496.375510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.375510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.275335 (E_RNA) where: Base-Base interactions energy: -361.955 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.289 local terms energy: -135.030887 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -38.127 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -610.256775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.256775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558260 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.239 local terms energy: -158.291738 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -613.555450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.555450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.909498 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.173 local terms energy: -163.519299 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.903 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: 315 Temperature: 1.000000 Total energy: -588.056598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.056598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.534699 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.011 local terms energy: -161.089698 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -581.100318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736991 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.286 local terms energy: -159.617010 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -553.868211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193093 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -157.224 Base-Backbone interact. energy: 1.713 local terms energy: -137.142905 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -39.069 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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -530.566183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.566183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575104 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -146.136 Base-Backbone interact. energy: 2.081 local terms energy: -142.075191 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -520.855889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.708072 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.649 local terms energy: -129.226061 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -532.832059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.832059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.410193 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -150.220 Base-Backbone interact. energy: 0.730 local terms energy: -139.623682 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.906 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -501.977551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.977551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.618623 (E_RNA) where: Base-Base interactions energy: -371.743 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.917 local terms energy: -130.958512 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -493.689170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.689170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011390 (E_RNA) where: Base-Base interactions energy: -379.633 where: short stacking energy: -140.662 Base-Backbone interact. energy: -1.763 local terms energy: -112.614962 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -618.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.327070 (E_RNA) where: Base-Base interactions energy: -451.372 where: short stacking energy: -173.037 Base-Backbone interact. energy: -0.242 local terms energy: -166.713029 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.642 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.209808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.209808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.706485 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.000 local terms energy: -160.042149 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -584.689092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031289 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.027 local terms energy: -154.710724 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -579.247634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.731411 (E_RNA) where: Base-Base interactions energy: -423.481 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.056 local terms energy: -156.194845 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -50.461 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: 316 Temperature: 1.100000 Total energy: -542.239331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.239331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528460 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -150.498 Base-Backbone interact. energy: 1.914 local terms energy: -134.551589 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -524.958150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.958150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664356 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.011 local terms energy: -144.558458 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -532.242151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824962 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.145 local terms energy: -135.832424 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -508.589277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.589277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201709 (E_RNA) where: Base-Base interactions energy: -383.962 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.983 local terms energy: -126.866385 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.848599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322816 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.455 local terms energy: -127.298315 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -483.960596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.960596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.143440 (E_RNA) where: Base-Base interactions energy: -354.340 where: short stacking energy: -128.308 Base-Backbone interact. energy: 1.312 local terms energy: -134.115391 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -610.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768156 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.000 local terms energy: -163.688493 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -595.748580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986524 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.002 local terms energy: -157.792937 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -51.002 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -595.796723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915349 (E_RNA) where: Base-Base interactions energy: -440.600 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.002 local terms energy: -155.314238 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -50.080 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: 317 Temperature: 1.050000 Total energy: -587.202083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909214 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.005 local terms energy: -149.833750 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -544.385599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135379 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.506 local terms energy: -144.337629 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -535.498510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.498510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.944352 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.195 local terms energy: -133.002660 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -507.463050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.268496 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -148.151 Base-Backbone interact. energy: 1.360 local terms energy: -133.465242 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -504.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.781009 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.269 local terms energy: -130.654959 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -513.171737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.291482 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -150.188 Base-Backbone interact. energy: 3.000 local terms energy: -128.384785 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -476.564370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.995183 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.458 local terms energy: -124.175773 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -608.513415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.513415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597520 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -172.994 Base-Backbone interact. energy: 0.363 local terms energy: -162.694938 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.164596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.164596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.412580 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.000 local terms energy: -166.424956 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.364 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: 318 Temperature: 1.000000 Total energy: -609.671163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.671163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109905 (E_RNA) where: Base-Base interactions energy: -453.296 where: short stacking energy: -179.423 Base-Backbone interact. energy: -0.000 local terms energy: -156.813854 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -593.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514766 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.000 local terms energy: -162.412231 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -543.886919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195574 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -152.482 Base-Backbone interact. energy: 1.328 local terms energy: -143.623561 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -39.739 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: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -533.493276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.892175 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -147.211 Base-Backbone interact. energy: 0.907 local terms energy: -149.426792 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 3.399 (S_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: 318 Temperature: 1.200000 Total energy: -515.313532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.313532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079099 (E_RNA) where: Base-Base interactions energy: -368.714 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.374 local terms energy: -146.991267 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -497.230977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.665506 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.794 local terms energy: -122.679196 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -464.752804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.752804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.067509 (E_RNA) where: Base-Base interactions energy: -345.672 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.495 local terms energy: -122.900636 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -483.368780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.591333 (E_RNA) where: Base-Base interactions energy: -356.551 where: short stacking energy: -132.136 Base-Backbone interact. energy: -2.102 local terms energy: -130.937754 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -616.417884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.417884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.677939 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.343 local terms energy: -170.248004 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.077 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -608.200629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.200629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433633 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.003 local terms energy: -165.137076 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.760441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.760441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908370 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.003 local terms energy: -158.699435 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.951 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -564.431998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661249 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -155.553 Base-Backbone interact. energy: -1.117 local terms energy: -150.439356 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -40.878 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -585.050139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858050 (E_RNA) where: Base-Base interactions energy: -431.960 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.003 local terms energy: -153.895294 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -522.594216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.594216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360354 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.437 local terms energy: -152.704873 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -528.485508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102110 (E_RNA) where: Base-Base interactions energy: -389.059 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.246 local terms energy: -140.796848 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -506.874795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.363349 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -136.638 Base-Backbone interact. energy: 5.273 local terms energy: -141.321032 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -503.670472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.670472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.245685 (E_RNA) where: Base-Base interactions energy: -381.194 where: short stacking energy: -137.793 Base-Backbone interact. energy: -0.668 local terms energy: -123.474767 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -486.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624323 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -132.338 Base-Backbone interact. energy: -0.776 local terms energy: -132.077971 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -620.497578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.497578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.689140 (E_RNA) where: Base-Base interactions energy: -449.211 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.128 local terms energy: -171.349956 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -602.836231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.967756 (E_RNA) where: Base-Base interactions energy: -443.742 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.003 local terms energy: -159.222772 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -594.200983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433600 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -166.139 Base-Backbone interact. energy: 0.316 local terms energy: -159.516981 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.554 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -558.532018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939761 (E_RNA) where: Base-Base interactions energy: -407.094 where: short stacking energy: -154.583 Base-Backbone interact. energy: 4.133 local terms energy: -155.978822 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -41.209 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -585.903750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508173 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.764384 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.196 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -514.036192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.036192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.638295 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -144.666 Base-Backbone interact. energy: 3.065 local terms energy: -126.559131 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -513.148977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.004518 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -142.064 Base-Backbone interact. energy: -1.955 local terms energy: -129.868782 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -521.803144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.803144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.721405 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.558 local terms energy: -141.008628 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -490.648676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.648676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.969862 (E_RNA) where: Base-Base interactions energy: -357.261 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.402 local terms energy: -137.999842 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -501.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123921 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -139.031 Base-Backbone interact. energy: 1.060 local terms energy: -124.322676 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -613.966605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.966605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059901 (E_RNA) where: Base-Base interactions energy: -451.336 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.575 local terms energy: -162.149473 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.898 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.359925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746582 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.156 local terms energy: -155.469703 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.610 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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.658545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.658545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727471 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.002 local terms energy: -153.824342 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.917 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -586.305117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.305117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316047 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -147.523421 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -553.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013845 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -150.450 Base-Backbone interact. energy: 0.296 local terms energy: -147.741892 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -508.191330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.191330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.976473 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -134.301 Base-Backbone interact. energy: -1.937 local terms energy: -137.234703 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -514.863512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301617 (E_RNA) where: Base-Base interactions energy: -387.176 where: short stacking energy: -145.127 Base-Backbone interact. energy: 0.144 local terms energy: -132.175604 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -520.664546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.244077 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -147.118 Base-Backbone interact. energy: 0.719 local terms energy: -141.392417 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -496.693768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.693768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.354203 (E_RNA) where: Base-Base interactions energy: -364.346 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.336 local terms energy: -137.949440 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -496.140020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.140020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533186 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -139.758 Base-Backbone interact. energy: 3.095 local terms energy: -116.003493 where: bonds (distance) C4'-P energy: -8.824 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.911426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.911426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.024937 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.280 local terms energy: -163.198247 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.166 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -616.317681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.317681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.651248 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.041 local terms energy: -168.059496 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.762 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.675515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.358716 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.006 local terms energy: -162.392263 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.352836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458268 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.414 local terms energy: -157.313321 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.940 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -536.856141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.444706 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.519 local terms energy: -143.428349 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.359 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -519.017527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.017527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.817186 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.102 local terms energy: -128.873827 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -529.143575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642743 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -146.227 Base-Backbone interact. energy: 3.790 local terms energy: -135.117258 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -40.682 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -508.732277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.681832 (E_RNA) where: Base-Base interactions energy: -379.454 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.485 local terms energy: -131.592662 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -504.578841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.578841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114475 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.074 local terms energy: -125.431094 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -506.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189959 (E_RNA) where: Base-Base interactions energy: -381.419 where: short stacking energy: -139.560 Base-Backbone interact. energy: -0.070 local terms energy: -131.066953 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -619.584216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.702960 (E_RNA) where: Base-Base interactions energy: -451.319 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.000 local terms energy: -168.383725 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -52.807 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: 323 Temperature: 0.950000 Total energy: -609.124500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.124500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273451 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.003 local terms energy: -164.107401 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -610.469220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635916 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.000 local terms energy: -161.217266 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -51.655 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: 323 Temperature: 1.050000 Total energy: -592.546989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.101021 (E_RNA) where: Base-Base interactions energy: -433.193 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.005 local terms energy: -159.902968 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.010 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -546.900373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745989 (E_RNA) where: Base-Base interactions energy: -408.971 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.564 local terms energy: -138.211360 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -520.997624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.997624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.492969 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.331 local terms energy: -128.136231 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 2.495 (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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -487.410372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.430402 (E_RNA) where: Base-Base interactions energy: -361.624 where: short stacking energy: -141.044 Base-Backbone interact. energy: -1.038 local terms energy: -127.768597 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -512.166062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076486 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -145.796 Base-Backbone interact. energy: 0.684 local terms energy: -131.558600 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -489.774928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.774928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842564 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.344 local terms energy: -123.952094 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -501.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903334 (E_RNA) where: Base-Base interactions energy: -371.162 where: short stacking energy: -142.980 Base-Backbone interact. energy: 1.186 local terms energy: -133.496510 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -611.668487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.154251 (E_RNA) where: Base-Base interactions energy: -445.083 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.282 local terms energy: -166.788532 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -610.043370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462834 (E_RNA) where: Base-Base interactions energy: -449.712 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.808 local terms energy: -159.943067 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -598.437713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.437713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731318 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.480 local terms energy: -170.214342 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -50.776 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: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -573.880472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.171702 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.022 local terms energy: -149.693613 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -550.266642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.009756 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -156.535 Base-Backbone interact. energy: 0.166 local terms energy: -138.759767 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -515.979215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482740 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -144.034 Base-Backbone interact. energy: 2.580 local terms energy: -124.173455 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -511.529310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.529310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.307376 (E_RNA) where: Base-Base interactions energy: -380.234 where: short stacking energy: -138.665 Base-Backbone interact. energy: 1.707 local terms energy: -133.780267 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -494.939561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.939561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.753963 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.871 local terms energy: -135.144238 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -493.709309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.709309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.629760 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.859 local terms energy: -127.562664 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -481.228468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.228468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.274053 (E_RNA) where: Base-Base interactions energy: -362.065 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.530 local terms energy: -124.738891 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 5.046 (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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -615.369650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.585166 (E_RNA) where: Base-Base interactions energy: -452.922 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.000 local terms energy: -162.662952 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -615.087665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.087665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.696428 (E_RNA) where: Base-Base interactions energy: -450.221 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.211 local terms energy: -165.263864 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -597.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.990676 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.165 local terms energy: -152.903072 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.634228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048279 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.199 local terms energy: -155.303156 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -545.796662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.474644 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -156.669 Base-Backbone interact. energy: 1.970 local terms energy: -145.072138 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -528.961858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.171082 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -152.658 Base-Backbone interact. energy: 0.326 local terms energy: -133.305051 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -513.425158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.133891 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.135 local terms energy: -130.394667 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -495.308405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.493430 (E_RNA) where: Base-Base interactions energy: -359.983 where: short stacking energy: -138.825 Base-Backbone interact. energy: -0.797 local terms energy: -139.713310 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -506.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.072353 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -140.654 Base-Backbone interact. energy: -1.392 local terms energy: -136.462198 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -483.902476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.902476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.828105 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -138.843 Base-Backbone interact. energy: 0.829 local terms energy: -133.425494 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -622.505587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.505587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.756086 (E_RNA) where: Base-Base interactions energy: -451.660 where: short stacking energy: -176.578 Base-Backbone interact. energy: -0.122 local terms energy: -170.973481 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.736420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.000003 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.084 local terms energy: -154.194757 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.128 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -598.228508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316983 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.043 local terms energy: -158.178421 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.888 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -584.332020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677960 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.005 local terms energy: -160.009778 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -527.430267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.358772 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -143.184 Base-Backbone interact. energy: 2.018 local terms energy: -144.202207 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -529.076190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.576818 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -151.242 Base-Backbone interact. energy: 5.005 local terms energy: -134.073650 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -40.549 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -507.047618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759962 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.363 local terms energy: -126.031489 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -520.239970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.239970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.170264 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -139.007 Base-Backbone interact. energy: 1.474 local terms energy: -135.344109 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -503.067173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.067173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.963545 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.898 local terms energy: -123.380800 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -493.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.710865 (E_RNA) where: Base-Base interactions energy: -357.200 where: short stacking energy: -136.445 Base-Backbone interact. energy: 0.177 local terms energy: -142.517781 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -614.945184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.945184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.315055 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.000 local terms energy: -168.222541 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.304 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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -610.103228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.103228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154539 (E_RNA) where: Base-Base interactions energy: -443.521 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.165 local terms energy: -166.468510 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -50.150 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: 327 Temperature: 1.000000 Total energy: -605.016988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.016988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.371231 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.000 local terms energy: -160.050953 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -582.825337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.041311 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.017 local terms energy: -149.819873 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.912 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: 327 Temperature: 1.100000 Total energy: -524.982628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415763 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -145.758 Base-Backbone interact. energy: 2.145 local terms energy: -135.740726 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 3.433 (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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -530.485287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.485287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364460 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -155.412 Base-Backbone interact. energy: 0.045 local terms energy: -132.061398 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -497.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605736 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -128.452 Base-Backbone interact. energy: -1.249 local terms energy: -139.896359 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -506.478703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.478703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151693 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -134.057 Base-Backbone interact. energy: 0.779 local terms energy: -133.666415 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -494.286673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.286673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733611 (E_RNA) where: Base-Base interactions energy: -370.485 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.653 local terms energy: -125.595169 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -501.345114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834217 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -141.766 Base-Backbone interact. energy: 0.060 local terms energy: -129.320346 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -615.788687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.788687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.969404 (E_RNA) where: Base-Base interactions energy: -450.650 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.002 local terms energy: -165.317384 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.574617 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.001 local terms energy: -163.217846 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.504848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749975 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.705 local terms energy: -159.654803 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.106 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -593.460788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.460788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745833 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -158.364024 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.976 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: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -537.291165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165900 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.751 local terms energy: -141.378268 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -514.816113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695212 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.308 local terms energy: -145.666451 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -523.546765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.546765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437316 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -145.568 Base-Backbone interact. energy: -1.005 local terms energy: -135.273862 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -37.519 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: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -518.729214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913933 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -147.689 Base-Backbone interact. energy: -1.162 local terms energy: -130.691806 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -492.437721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.733575 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -139.726 Base-Backbone interact. energy: 0.944 local terms energy: -122.796679 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 2.296 (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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -505.588949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.226844 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.754 local terms energy: -126.318237 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -36.852 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -618.333783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.333783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.691497 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -170.980881 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -53.443 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -603.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808999 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.205280 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.507 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.322350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644898 (E_RNA) where: Base-Base interactions energy: -439.404 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.003 local terms energy: -160.815883 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -600.195993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.379546 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.003 local terms energy: -154.630317 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.226 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: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -536.251668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343590 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -150.393 Base-Backbone interact. energy: -1.488 local terms energy: -138.649945 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.092 (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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -521.743777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.211371 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -144.876 Base-Backbone interact. energy: 1.636 local terms energy: -142.913909 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -489.819317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.006126 (E_RNA) where: Base-Base interactions energy: -352.455 where: short stacking energy: -124.118 Base-Backbone interact. energy: 0.621 local terms energy: -139.172080 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -517.027596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.027596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.413252 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -154.210 Base-Backbone interact. energy: -1.252 local terms energy: -123.767910 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.386 (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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -517.986829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352064 (E_RNA) where: Base-Base interactions energy: -391.706 where: short stacking energy: -148.750 Base-Backbone interact. energy: -1.199 local terms energy: -127.447758 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 2.365 (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: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -508.210284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.888895 (E_RNA) where: Base-Base interactions energy: -379.639 where: short stacking energy: -145.689 Base-Backbone interact. energy: 0.613 local terms energy: -131.653460 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -614.536420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.536420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.663172 (E_RNA) where: Base-Base interactions energy: -447.940 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.002 local terms energy: -166.720615 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.465 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -611.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797799 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.041 local terms energy: -171.833711 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -51.741 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -607.569980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.569980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.914488 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.003 local terms energy: -158.787248 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.673386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412821 (E_RNA) where: Base-Base interactions energy: -434.399 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.001 local terms energy: -148.013403 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -553.193848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.193848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155234 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -152.016 Base-Backbone interact. energy: 2.006 local terms energy: -147.160628 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -532.263736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.263736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180797 (E_RNA) where: Base-Base interactions energy: -388.535 where: short stacking energy: -131.615 Base-Backbone interact. energy: -1.152 local terms energy: -143.494031 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -526.572166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.982240 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -143.372 Base-Backbone interact. energy: -0.012 local terms energy: -135.184846 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -36.924 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -518.036959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.036959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.013399 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -135.054 Base-Backbone interact. energy: -0.152 local terms energy: -136.640432 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -491.198254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.198254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295782 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -139.304 Base-Backbone interact. energy: 3.337 local terms energy: -126.230641 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -502.699372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.699372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.163325 (E_RNA) where: Base-Base interactions energy: -383.004 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.262 local terms energy: -121.099622 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -614.886539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.977778 (E_RNA) where: Base-Base interactions energy: -456.069 where: short stacking energy: -177.770 Base-Backbone interact. energy: -0.000 local terms energy: -158.908370 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.287 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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.956816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.289350 (E_RNA) where: Base-Base interactions energy: -446.517 where: short stacking energy: -175.586 Base-Backbone interact. energy: -0.001 local terms energy: -156.770782 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.529551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.980903 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.158 local terms energy: -153.999998 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.277 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -584.134993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.571951 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.506 local terms energy: -161.163719 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -537.721019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.721019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557505 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.347 local terms energy: -149.132811 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.965 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: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -524.403260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377426 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -144.175 Base-Backbone interact. energy: 0.241 local terms energy: -142.930367 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -529.653547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.653547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.138651 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -154.372 Base-Backbone interact. energy: -1.920 local terms energy: -133.247310 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 2.485 (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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -505.836406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.967994 (E_RNA) where: Base-Base interactions energy: -376.809 where: short stacking energy: -135.674 Base-Backbone interact. energy: -2.090 local terms energy: -129.068840 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -36.903 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -518.702702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.702702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.927627 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -144.153 Base-Backbone interact. energy: 4.410 local terms energy: -132.543201 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -39.618 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: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -480.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666197 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.446 local terms energy: -101.277807 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -36.141 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -615.299510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.299510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.873884 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.043 local terms energy: -169.540444 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -51.599 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -604.318264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923115 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.001 local terms energy: -161.025224 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.801 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -599.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293033 (E_RNA) where: Base-Base interactions energy: -439.188 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.002 local terms energy: -160.102613 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.328 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -588.211566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.211566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563688 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.001 local terms energy: -152.522147 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -543.496052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767411 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -151.021 Base-Backbone interact. energy: -1.268 local terms energy: -135.123443 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -42.897 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -535.448443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952301 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -150.759 Base-Backbone interact. energy: 5.515 local terms energy: -134.911561 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -534.181283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.672590 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.328 local terms energy: -142.801778 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -530.596525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.596525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135956 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -148.553 Base-Backbone interact. energy: -1.065 local terms energy: -138.235717 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -517.306423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.306423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096567 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -147.863 Base-Backbone interact. energy: -1.440 local terms energy: -123.367147 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -517.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.025931 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -142.837 Base-Backbone interact. energy: 0.321 local terms energy: -132.165081 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.545 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -611.874939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135195 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.002 local terms energy: -165.964191 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -607.567171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.567171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656066 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.076 local terms energy: -164.842029 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -587.783111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076206 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.163 local terms energy: -153.282100 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.108385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502264 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.157 local terms energy: -151.352386 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -47.984 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: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -544.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.181511 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -151.759 Base-Backbone interact. energy: 0.732 local terms energy: -139.532353 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -38.859 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -547.308433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741132 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.460 local terms energy: -139.726128 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -525.671311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.269165 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.786 local terms energy: -136.017767 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -495.671241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.671241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497042 (E_RNA) where: Base-Base interactions energy: -370.153 where: short stacking energy: -138.996 Base-Backbone interact. energy: -1.117 local terms energy: -126.227480 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -510.335598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.184194 (E_RNA) where: Base-Base interactions energy: -382.390 where: short stacking energy: -141.857 Base-Backbone interact. energy: 0.924 local terms energy: -129.717513 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -497.292355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.292355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389211 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -139.082 Base-Backbone interact. energy: 2.902 local terms energy: -128.212245 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -615.052358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.052358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.213670 (E_RNA) where: Base-Base interactions energy: -454.720 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.213 local terms energy: -160.280353 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -603.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.772593 (E_RNA) where: Base-Base interactions energy: -447.643 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.026 local terms energy: -156.103939 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -589.100997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385683 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.002 local terms energy: -145.610123 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.169 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: 334 Temperature: 1.050000 Total energy: -580.206040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358654 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.579 local terms energy: -135.909216 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -47.604 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: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -548.340506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341590 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -160.516 Base-Backbone interact. energy: 0.103 local terms energy: -125.297236 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -548.181195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629954 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.253 local terms energy: -132.271475 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -516.799819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.799819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.524870 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -144.002 Base-Backbone interact. energy: 2.240 local terms energy: -133.356716 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.255201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.255201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.487134 (E_RNA) where: Base-Base interactions energy: -370.742 where: short stacking energy: -138.201 Base-Backbone interact. energy: -0.477 local terms energy: -143.267909 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -495.737766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.737766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.441703 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -136.458 Base-Backbone interact. energy: -0.130 local terms energy: -119.792176 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -489.131357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.086928 (E_RNA) where: Base-Base interactions energy: -351.312 where: short stacking energy: -127.773 Base-Backbone interact. energy: -0.086 local terms energy: -139.688460 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.846605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.846605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.942412 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.001 local terms energy: -167.648177 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.216 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: 335 Temperature: 0.950000 Total energy: -606.939768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062444 (E_RNA) where: Base-Base interactions energy: -451.418 where: short stacking energy: -178.546 Base-Backbone interact. energy: -0.025 local terms energy: -155.620118 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -50.630 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -596.005118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192276 (E_RNA) where: Base-Base interactions energy: -445.625 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.166 local terms energy: -150.401582 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -50.101 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: 335 Temperature: 1.050000 Total energy: -585.485619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.485619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640545 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.002 local terms energy: -148.546181 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.640 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -549.152761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.152761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125243 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -157.252 Base-Backbone interact. energy: -1.067 local terms energy: -144.593373 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -523.398458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.398458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174240 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.588 local terms energy: -141.722219 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 4.776 (S_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: 335 Temperature: 1.200000 Total energy: -529.775378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.775378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191665 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.560 local terms energy: -132.990234 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.450 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -513.521952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.521952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167048 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -138.591 Base-Backbone interact. energy: -2.128 local terms energy: -129.592895 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -496.453749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.453749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.564222 (E_RNA) where: Base-Base interactions energy: -371.477 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.277 local terms energy: -125.809745 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -501.220970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.220970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.940555 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -134.463 Base-Backbone interact. energy: 1.024 local terms energy: -124.756332 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -39.551 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -614.250137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.250137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264580 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -168.802 Base-Backbone interact. energy: 0.110 local terms energy: -169.982997 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.165991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483633 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.122 local terms energy: -163.895006 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.368513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.509483 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.002 local terms energy: -151.430743 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -586.675087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.074330 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.015 local terms energy: -153.627006 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -547.099770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931275 (E_RNA) where: Base-Base interactions energy: -406.627 where: short stacking energy: -152.847 Base-Backbone interact. energy: 4.239 local terms energy: -147.543067 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -538.192128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482551 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.811 local terms energy: -138.337691 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -536.205645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.205645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148188 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.758 local terms energy: -135.422911 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -517.185713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.185713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645849 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -144.780 Base-Backbone interact. energy: 1.350 local terms energy: -127.955289 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -510.392402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053833 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -142.692 Base-Backbone interact. energy: 2.053 local terms energy: -130.436709 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -487.577671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.577671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336153 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.615 local terms energy: -120.602539 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -605.826512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116064 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -175.210 Base-Backbone interact. energy: -0.367 local terms energy: -161.809088 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -597.386587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.506056 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.007 local terms energy: -156.092447 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -47.126 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -600.367691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.367691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451856 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.078220 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -590.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.890548 (E_RNA) where: Base-Base interactions energy: -442.877 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.002 local terms energy: -148.011655 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.620 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -531.890260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.890260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.074735 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -153.180 Base-Backbone interact. energy: 2.572 local terms energy: -137.558291 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -39.367 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -546.415306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.415306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761072 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -151.754 Base-Backbone interact. energy: -1.303 local terms energy: -135.020062 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -39.885 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: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -525.796602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.796602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.101275 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -150.514 Base-Backbone interact. energy: 1.980 local terms energy: -139.193287 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -519.131859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.131859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806845 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -137.112 Base-Backbone interact. energy: 0.560 local terms energy: -135.204205 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.675 (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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -498.625898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798908 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -134.065 Base-Backbone interact. energy: 1.673 local terms energy: -125.236492 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -39.926 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -496.937849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.937849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.098733 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -147.138 Base-Backbone interact. energy: 1.492 local terms energy: -130.367618 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -606.273891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721417 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.012 local terms energy: -159.059100 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.250370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529781 (E_RNA) where: Base-Base interactions energy: -445.858 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.002 local terms energy: -157.669926 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.600155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759714 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -147.541696 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.780 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -602.028400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.333028 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.000 local terms energy: -160.040669 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -549.092031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.369951 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -152.548 Base-Backbone interact. energy: -1.148 local terms energy: -134.489588 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -40.319 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -529.080009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.628999 (E_RNA) where: Base-Base interactions energy: -392.920 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.921 local terms energy: -136.787253 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -528.896666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.896666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860421 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -146.196 Base-Backbone interact. energy: 0.542 local terms energy: -144.934565 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -512.778554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.778554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.787466 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -140.412 Base-Backbone interact. energy: -1.470 local terms energy: -136.037405 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -517.647036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.495754 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -153.631 Base-Backbone interact. energy: 4.433 local terms energy: -123.201420 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -502.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.288302 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -136.873 Base-Backbone interact. energy: -0.588 local terms energy: -132.962082 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -40.619 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -603.418857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.649182 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.766 local terms energy: -162.613277 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -611.363218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.363218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.433589 (E_RNA) where: Base-Base interactions energy: -440.702 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.001 local terms energy: -170.730478 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.497 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.143422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462817 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.244088 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.964079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546247 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.000 local terms energy: -151.814525 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.495 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: 339 Temperature: 1.100000 Total energy: -546.060466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329493 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -147.938 Base-Backbone interact. energy: 0.148 local terms energy: -142.568265 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -40.953 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -531.810098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.810098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.677026 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -159.873 Base-Backbone interact. energy: 1.809 local terms energy: -132.075290 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -531.354095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.354095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.828142 (E_RNA) where: Base-Base interactions energy: -395.850 where: short stacking energy: -146.929 Base-Backbone interact. energy: 1.506 local terms energy: -137.483934 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -518.320151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.320151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302936 (E_RNA) where: Base-Base interactions energy: -392.494 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.470 local terms energy: -126.338868 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -502.996834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.996834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.630881 (E_RNA) where: Base-Base interactions energy: -383.158 where: short stacking energy: -143.772 Base-Backbone interact. energy: 0.349 local terms energy: -123.822278 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -493.880165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.880165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386906 (E_RNA) where: Base-Base interactions energy: -383.881 where: short stacking energy: -148.128 Base-Backbone interact. energy: 6.408 local terms energy: -124.713708 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.446339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.446339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.682863 (E_RNA) where: Base-Base interactions energy: -450.564 where: short stacking energy: -177.214 Base-Backbone interact. energy: -0.487 local terms energy: -163.632174 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.274957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.590477 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.007 local terms energy: -157.416396 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -597.963623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073381 (E_RNA) where: Base-Base interactions energy: -445.126 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.002 local terms energy: -152.945113 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -580.499941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.499941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718977 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.002 local terms energy: -151.563347 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.626 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -542.827251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757227 (E_RNA) where: Base-Base interactions energy: -399.850 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.059 local terms energy: -143.847824 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -521.247788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.227897 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -143.570 Base-Backbone interact. energy: 0.642 local terms energy: -140.698222 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -41.309 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: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -534.506952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226210 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -148.716 Base-Backbone interact. energy: 2.671 local terms energy: -142.714118 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -504.030391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.673569 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.360 local terms energy: -126.924956 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -512.648379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.648379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375243 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.268 local terms energy: -121.495472 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -36.801 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -484.533922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.533922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281264 (E_RNA) where: Base-Base interactions energy: -352.813 where: short stacking energy: -133.249 Base-Backbone interact. energy: 0.785 local terms energy: -135.253161 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -614.093045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.093045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.294040 (E_RNA) where: Base-Base interactions energy: -453.246 where: short stacking energy: -178.087 Base-Backbone interact. energy: -0.290 local terms energy: -160.757939 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -605.409800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673038 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.156 local terms energy: -161.858488 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.811698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.949237 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.005 local terms energy: -156.811994 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -597.718888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.718888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427986 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.041 local terms energy: -158.384236 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -547.403882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748679 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.668 local terms energy: -137.550623 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -40.377 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -519.340981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.970328 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -140.171 Base-Backbone interact. energy: 1.083 local terms energy: -130.575096 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -534.318576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.318576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959362 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -151.933 Base-Backbone interact. energy: -1.067 local terms energy: -135.189368 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -529.451477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.022916 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -141.269 Base-Backbone interact. energy: 0.783 local terms energy: -143.828082 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -512.063787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.063787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886928 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -140.697 Base-Backbone interact. energy: 1.830 local terms energy: -132.000581 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -485.800930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.800930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.396761 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.291 local terms energy: -111.706437 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.545300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.545300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.904547 (E_RNA) where: Base-Base interactions energy: -451.985 where: short stacking energy: -173.866 Base-Backbone interact. energy: -0.281 local terms energy: -152.637823 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.801 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: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461752 (E_RNA) where: Base-Base interactions energy: -447.570 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.002 local terms energy: -147.889754 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.749 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -601.776991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.776991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966501 (E_RNA) where: Base-Base interactions energy: -443.531 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -158.434649 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.075 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -584.547812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.813161 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.006 local terms energy: -152.831681 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.529 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -547.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619291 (E_RNA) where: Base-Base interactions energy: -407.172 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.268 local terms energy: -140.179497 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -534.961990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.961990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235487 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -146.052 Base-Backbone interact. energy: 0.485 local terms energy: -138.759311 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -508.660416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270496 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -137.709 Base-Backbone interact. energy: 2.679 local terms energy: -129.281906 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 3.610 (S_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: 342 Temperature: 1.250000 Total energy: -525.167567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.167567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.930783 (E_RNA) where: Base-Base interactions energy: -391.785 where: short stacking energy: -144.271 Base-Backbone interact. energy: 2.067 local terms energy: -136.402663 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -506.937655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.937655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490880 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.393 local terms energy: -131.540667 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -488.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.225207 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -135.504 Base-Backbone interact. energy: -0.897 local terms energy: -124.514246 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -603.180595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.180595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388903 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.002 local terms energy: -162.556086 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -612.388253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.388253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.577630 (E_RNA) where: Base-Base interactions energy: -446.969 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.002 local terms energy: -165.606137 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -52.803 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: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.508527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548349 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.162 local terms energy: -157.283603 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -584.700261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.830571 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.003 local terms energy: -144.399258 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.769 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -545.448782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847611 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -156.776 Base-Backbone interact. energy: -1.157 local terms energy: -133.967495 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -535.574200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.134671 (E_RNA) where: Base-Base interactions energy: -393.284 where: short stacking energy: -142.435 Base-Backbone interact. energy: -0.827 local terms energy: -144.023090 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -41.748 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -501.501143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.043688 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -135.703 Base-Backbone interact. energy: 0.114 local terms energy: -130.575789 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 3.543 (S_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: 343 Temperature: 1.250000 Total energy: -516.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.105802 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.107 local terms energy: -121.703919 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -38.752 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -528.431599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.431599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614062 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -146.245 Base-Backbone interact. energy: 4.211 local terms energy: -128.718359 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.451502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.451502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051379 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -131.757 Base-Backbone interact. energy: -0.340 local terms energy: -123.257775 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -615.094320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.094320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362239 (E_RNA) where: Base-Base interactions energy: -453.542 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.287 local terms energy: -161.533351 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.135 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.088360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.088360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943334 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.008 local terms energy: -159.802133 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.528845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736470 (E_RNA) where: Base-Base interactions energy: -436.444 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.043 local terms energy: -157.249899 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -47.110 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: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -591.149582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264885 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.015 local terms energy: -155.997568 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -545.646576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.646576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299806 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -152.049 Base-Backbone interact. energy: -1.999 local terms energy: -143.409814 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -40.023 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -528.856015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.628136 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.158 local terms energy: -142.596650 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -524.072376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518285 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -147.350 Base-Backbone interact. energy: 6.016 local terms energy: -138.833462 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -526.761895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045376 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -144.347 Base-Backbone interact. energy: 1.920 local terms energy: -138.043700 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -521.773651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.773651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.645051 (E_RNA) where: Base-Base interactions energy: -388.345 where: short stacking energy: -140.510 Base-Backbone interact. energy: 2.012 local terms energy: -136.311493 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -495.678513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.678513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.993294 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -146.425 Base-Backbone interact. energy: 1.587 local terms energy: -112.897330 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -610.102396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235635 (E_RNA) where: Base-Base interactions energy: -452.170 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.011 local terms energy: -158.054743 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -597.886244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.567554 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -174.203 Base-Backbone interact. energy: -0.002 local terms energy: -157.020885 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.674199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.910713 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.043 local terms energy: -162.822577 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -594.261578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988490 (E_RNA) where: Base-Base interactions energy: -445.008 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.002 local terms energy: -149.978711 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -50.620 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -551.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765656 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -155.618 Base-Backbone interact. energy: -1.856 local terms energy: -142.969319 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.589 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -536.695725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338975 (E_RNA) where: Base-Base interactions energy: -400.699 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.587 local terms energy: -136.052933 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -530.723899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.723899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738749 (E_RNA) where: Base-Base interactions energy: -395.854 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.317 local terms energy: -136.567725 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -515.273266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.273266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984919 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -149.604 Base-Backbone interact. energy: 2.092 local terms energy: -138.396760 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -515.687227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.687227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.389432 (E_RNA) where: Base-Base interactions energy: -389.605 where: short stacking energy: -146.845 Base-Backbone interact. energy: 0.499 local terms energy: -127.283347 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -498.977317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.959584 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -138.064 Base-Backbone interact. energy: 0.943 local terms energy: -117.344134 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -607.100034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.100034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.224224 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.003 local terms energy: -161.730504 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.265 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833781 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.001 local terms energy: -164.772016 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -598.792801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.792801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.183175 (E_RNA) where: Base-Base interactions energy: -443.231 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.522 local terms energy: -155.430439 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -592.771571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103914 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -169.066 Base-Backbone interact. energy: 0.815 local terms energy: -150.931726 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.642 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -544.853338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.989051 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.505 local terms energy: -140.868551 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -41.826 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -552.706919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955043 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -155.285 Base-Backbone interact. energy: 1.247 local terms energy: -152.735585 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.892 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -534.562498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.562498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448329 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -147.737 Base-Backbone interact. energy: -1.188 local terms energy: -142.460916 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.682 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -522.755409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.755409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748825 (E_RNA) where: Base-Base interactions energy: -388.954 where: short stacking energy: -141.283 Base-Backbone interact. energy: 1.509 local terms energy: -136.303934 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -510.869250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.869250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289749 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -140.411 Base-Backbone interact. energy: 4.267 local terms energy: -131.939355 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.306 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -507.281119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.281119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406754 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -144.610 Base-Backbone interact. energy: 3.593 local terms energy: -129.984623 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.741497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860706 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.009 local terms energy: -156.314859 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.622 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -597.696927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092013 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.165 local terms energy: -160.201499 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.235 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.740199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.981161 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -158.053091 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -591.791158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030341 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.001 local terms energy: -156.287019 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.239 (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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -544.919901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153959 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -151.953 Base-Backbone interact. energy: 0.624 local terms energy: -131.340738 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -540.127454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.127454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.495363 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.975 local terms energy: -127.164681 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -35.381 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -538.942456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186253 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -140.612 Base-Backbone interact. energy: 1.269 local terms energy: -139.520571 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -530.112101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862342 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.439 local terms energy: -141.397008 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -41.704 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -486.725412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.990690 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -136.303 Base-Backbone interact. energy: 1.203 local terms energy: -126.243341 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.169 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -501.865930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.865930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.076412 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -145.377 Base-Backbone interact. energy: 5.128 local terms energy: -120.963166 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 4.210 (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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -604.873601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085978 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.009 local terms energy: -156.750782 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.327 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.024991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266150 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.000 local terms energy: -158.786935 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.625 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.070161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.070161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442511 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.000 local terms energy: -164.359043 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.372 (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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -591.216207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484408 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.001 local terms energy: -146.243089 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -541.909380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472621 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -153.386 Base-Backbone interact. energy: 2.506 local terms energy: -142.461381 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -522.779942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760848 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.510 local terms energy: -126.399628 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -532.042765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.042765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606867 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.788 local terms energy: -142.373557 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -511.420135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216525 (E_RNA) where: Base-Base interactions energy: -384.201 where: short stacking energy: -144.842 Base-Backbone interact. energy: 1.986 local terms energy: -130.000885 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -509.373404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.373404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778729 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -149.669 Base-Backbone interact. energy: 0.109 local terms energy: -127.669466 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -489.733869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890042 (E_RNA) where: Base-Base interactions energy: -364.970 where: short stacking energy: -131.549 Base-Backbone interact. energy: 1.925 local terms energy: -131.845406 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 5.156 (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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.201973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.201973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.486091 (E_RNA) where: Base-Base interactions energy: -450.260 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.279 local terms energy: -158.946931 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -605.816749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.816749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.222548 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.005 local terms energy: -162.114892 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -587.660533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752373 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.240 local terms energy: -141.334592 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -46.695 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: 349 Temperature: 1.050000 Total energy: -593.110341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.459976 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.002 local terms energy: -159.542502 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -558.261271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.484469 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -163.389 Base-Backbone interact. energy: 0.223 local terms energy: -137.845772 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -539.699522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148749 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.091 local terms energy: -143.370706 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -529.095925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333753 (E_RNA) where: Base-Base interactions energy: -393.017 where: short stacking energy: -145.430 Base-Backbone interact. energy: -1.249 local terms energy: -137.067383 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -41.052 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: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -525.772157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319298 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -151.347 Base-Backbone interact. energy: 0.189 local terms energy: -124.474800 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -526.631127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.447512 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -152.276 Base-Backbone interact. energy: -1.064 local terms energy: -135.517249 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.192 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -469.960850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.620739 (E_RNA) where: Base-Base interactions energy: -350.075 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.037 local terms energy: -122.508258 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.991288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.991288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263124 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.000 local terms energy: -160.791240 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.272 (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: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -596.152853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.267608 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -163.242903 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -603.011299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.304908 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.003 local terms energy: -166.887643 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.559 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -597.272906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.272906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561333 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.974280 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -535.388579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530006 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -153.013 Base-Backbone interact. energy: 4.572 local terms energy: -145.924524 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -541.773299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.318858 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.147 local terms energy: -148.068475 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -534.764177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398106 (E_RNA) where: Base-Base interactions energy: -395.157 where: short stacking energy: -153.304 Base-Backbone interact. energy: -1.189 local terms energy: -139.051783 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -518.404416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.404416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.104071 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.605 local terms energy: -141.484543 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -498.511496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.511496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.267249 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -145.063 Base-Backbone interact. energy: -1.122 local terms energy: -130.193745 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -481.599563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.599563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.201854 (E_RNA) where: Base-Base interactions energy: -359.990 where: short stacking energy: -135.225 Base-Backbone interact. energy: -0.241 local terms energy: -122.971694 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -612.586845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.586845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.626011 (E_RNA) where: Base-Base interactions energy: -449.668 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.000 local terms energy: -163.307777 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.429526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.429526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806536 (E_RNA) where: Base-Base interactions energy: -447.019 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.016 local terms energy: -161.771547 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -596.105144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200825 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.008 local terms energy: -153.889804 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.510 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: 351 Temperature: 1.050000 Total energy: -593.858753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.190459 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.049 local terms energy: -157.682521 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.582 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: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -536.890937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424394 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -148.791 Base-Backbone interact. energy: 0.211 local terms energy: -144.374040 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -537.983405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.983405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.589333 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -147.008 Base-Backbone interact. energy: 0.355 local terms energy: -148.204251 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -43.682 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.048985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574838 (E_RNA) where: Base-Base interactions energy: -399.045 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.367 local terms energy: -133.162524 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -40.252 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: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -506.077272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.923053 (E_RNA) where: Base-Base interactions energy: -379.272 where: short stacking energy: -139.192 Base-Backbone interact. energy: 1.737 local terms energy: -132.388288 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 3.846 (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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -478.837582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.837582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300874 (E_RNA) where: Base-Base interactions energy: -359.156 where: short stacking energy: -129.868 Base-Backbone interact. energy: 0.337 local terms energy: -124.501670 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -485.945112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658462 (E_RNA) where: Base-Base interactions energy: -369.336 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.035 local terms energy: -118.286779 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -37.018 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -609.468861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.468861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750898 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.232 local terms energy: -165.892916 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -600.403394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184129 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.648 local terms energy: -167.375912 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.779 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: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -594.710281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.710281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371004 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -159.777026 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -594.013345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.013345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668406 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.158 local terms energy: -156.663085 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -550.827484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.320204 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -151.611 Base-Backbone interact. energy: 1.990 local terms energy: -144.347887 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -544.831155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.831155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.080972 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -154.047 Base-Backbone interact. energy: 3.118 local terms energy: -144.842690 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -533.851140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049858 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.192 local terms energy: -141.631310 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -523.430025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.430025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763151 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -139.284 Base-Backbone interact. energy: 1.030 local terms energy: -133.503937 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -480.452926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.930712 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.176 local terms energy: -120.236732 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -36.275 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -494.952917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.952917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.826900 (E_RNA) where: Base-Base interactions energy: -360.622 where: short stacking energy: -130.037 Base-Backbone interact. energy: -1.809 local terms energy: -135.742107 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -604.837657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.837657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144561 (E_RNA) where: Base-Base interactions energy: -454.977 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.000 local terms energy: -150.964284 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -594.082647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.082647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.095180 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.290 local terms energy: -156.205742 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -588.540722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.741527 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.043 local terms energy: -145.328122 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055708 (E_RNA) where: Base-Base interactions energy: -442.523 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.042 local terms energy: -150.491139 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -549.209878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.209878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631496 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.196 local terms energy: -137.310653 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -42.685 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: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -542.924344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787155 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -148.311 Base-Backbone interact. energy: 6.938 local terms energy: -143.477442 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -41.498 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: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -521.073925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.749872 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -146.592 Base-Backbone interact. energy: 1.573 local terms energy: -134.143055 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -37.839 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -492.308279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.308279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.639601 (E_RNA) where: Base-Base interactions energy: -372.344 where: short stacking energy: -138.376 Base-Backbone interact. energy: 3.854 local terms energy: -128.149214 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -493.089909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.089909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.735103 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.066 local terms energy: -131.371452 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -494.336381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.336381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.237287 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -140.053 Base-Backbone interact. energy: 0.193 local terms energy: -118.131875 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.461610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.461610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787320 (E_RNA) where: Base-Base interactions energy: -450.568 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.240 local terms energy: -151.979047 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.514284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.514284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.786793 (E_RNA) where: Base-Base interactions energy: -441.940 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.163 local terms energy: -160.683683 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.001697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493946 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.003 local terms energy: -159.602921 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -577.824718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012760 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -168.076 Base-Backbone interact. energy: 0.417 local terms energy: -145.637259 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -535.954446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.954446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316553 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -146.901 Base-Backbone interact. energy: 1.732 local terms energy: -139.850043 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -545.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.777643 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -145.671 Base-Backbone interact. energy: 1.877 local terms energy: -150.020448 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -41.262 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -536.282676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854404 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -160.985 Base-Backbone interact. energy: -1.300 local terms energy: -130.854462 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -520.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.108995 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -141.845 Base-Backbone interact. energy: 1.363 local terms energy: -129.322412 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -529.936937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928450 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -144.743 Base-Backbone interact. energy: -0.520 local terms energy: -130.109921 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -487.136798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.484739 (E_RNA) where: Base-Base interactions energy: -364.303 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.042 local terms energy: -127.139790 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -615.757488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.757488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.859455 (E_RNA) where: Base-Base interactions energy: -446.024 where: short stacking energy: -175.703 Base-Backbone interact. energy: -0.593 local terms energy: -169.242526 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -50.438 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -604.628071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.211700 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.578 local terms energy: -159.072851 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.506881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.232429 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.000 local terms energy: -159.488976 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -48.193 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -585.057202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283045 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.305 local terms energy: -158.538234 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -549.183848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.183848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.530958 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -149.602 Base-Backbone interact. energy: 2.806 local terms energy: -144.471078 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -541.362525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.362525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037822 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -153.864 Base-Backbone interact. energy: -0.782 local terms energy: -145.114868 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -526.048261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.048261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.698418 (E_RNA) where: Base-Base interactions energy: -384.021 where: short stacking energy: -145.196 Base-Backbone interact. energy: 0.395 local terms energy: -143.072331 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -526.043141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.043141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694212 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.069 local terms energy: -139.874015 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -40.523 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -498.997312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.997312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127734 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -146.415 Base-Backbone interact. energy: 0.440 local terms energy: -117.609465 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 2.130 (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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -483.672969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.672969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.235652 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.320 local terms energy: -118.815409 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -601.526635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994662 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.123 local terms energy: -159.570951 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.129858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.129858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307999 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.050 local terms energy: -157.249103 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.820 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.785970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.785970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.066538 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.001 local terms energy: -160.801683 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.957496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.233068 (E_RNA) where: Base-Base interactions energy: -445.497 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.002 local terms energy: -147.734327 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.784 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -549.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658569 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -157.073 Base-Backbone interact. energy: 2.910 local terms energy: -145.373364 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -43.292 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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -530.330760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115946 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -141.990 Base-Backbone interact. energy: 1.599 local terms energy: -139.685343 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -41.767 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -533.147998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.147998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.441722 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -147.925 Base-Backbone interact. energy: 0.207 local terms energy: -142.539725 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -526.110111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368198 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -144.711 Base-Backbone interact. energy: -1.324 local terms energy: -140.029742 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -494.357882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.869741 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.375 local terms energy: -114.260081 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 2.512 (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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -488.382007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.382007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393466 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.829 local terms energy: -111.385133 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -610.050802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.050802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.260462 (E_RNA) where: Base-Base interactions energy: -452.434 where: short stacking energy: -178.625 Base-Backbone interact. energy: -0.042 local terms energy: -157.784312 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -51.136 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -596.980769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.980769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311952 (E_RNA) where: Base-Base interactions energy: -436.785 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.040 local terms energy: -161.863713 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -594.943647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570314 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.008 local terms energy: -162.473074 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -592.677661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127742 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.244 local terms energy: -157.306888 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -548.009209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271380 (E_RNA) where: Base-Base interactions energy: -411.733 where: short stacking energy: -158.234 Base-Backbone interact. energy: 2.345 local terms energy: -139.152536 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -545.206350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664196 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -153.981 Base-Backbone interact. energy: 0.139 local terms energy: -141.374769 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -42.367 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -532.560204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.817383 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.404 local terms energy: -132.995278 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.353 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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.513290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.513290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.556691 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.794 local terms energy: -136.870717 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -38.609 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -514.515453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.515453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372962 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -136.269 Base-Backbone interact. energy: 4.287 local terms energy: -133.120531 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -488.085706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.085706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.182047 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -134.038 Base-Backbone interact. energy: 0.276 local terms energy: -116.155419 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -618.438445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.438445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.933592 (E_RNA) where: Base-Base interactions energy: -454.115 where: short stacking energy: -177.892 Base-Backbone interact. energy: -0.002 local terms energy: -165.006615 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -608.256907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560803 (E_RNA) where: Base-Base interactions energy: -451.244 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.002 local terms energy: -158.505307 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -593.526018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617707 (E_RNA) where: Base-Base interactions energy: -436.509 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.001 local terms energy: -157.107831 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -49.901 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.874846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.993262 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.005 local terms energy: -154.001046 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.984 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: 358 Temperature: 1.100000 Total energy: -550.951235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.951235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.326495 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -155.163 Base-Backbone interact. energy: 0.222 local terms energy: -138.257921 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -40.888 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: 358 Temperature: 1.150000 Total energy: -549.027375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760172 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -159.785 Base-Backbone interact. energy: 2.500 local terms energy: -140.543344 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -508.900515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.900515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.810216 (E_RNA) where: Base-Base interactions energy: -380.264 where: short stacking energy: -138.210 Base-Backbone interact. energy: 0.817 local terms energy: -131.362675 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -523.778321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.326744 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -142.468 Base-Backbone interact. energy: 2.287 local terms energy: -142.896482 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -509.138527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.138527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.291180 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -141.620 Base-Backbone interact. energy: 5.596 local terms energy: -137.010454 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -493.572921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.572921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715432 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -135.679 Base-Backbone interact. energy: 6.962 local terms energy: -135.556277 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -611.800685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.800685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.173721 (E_RNA) where: Base-Base interactions energy: -449.130 where: short stacking energy: -179.633 Base-Backbone interact. energy: -0.049 local terms energy: -162.994240 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -51.656 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -598.434505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666201 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.002 local terms energy: -159.623771 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.584212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.584212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977241 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.001 local terms energy: -156.886339 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.424 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -550.266780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.705962 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.263 local terms energy: -144.147650 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.948651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.070125 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.043 local terms energy: -158.802575 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -519.135716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.135716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.520588 (E_RNA) where: Base-Base interactions energy: -384.851 where: short stacking energy: -136.573 Base-Backbone interact. energy: 0.416 local terms energy: -138.085945 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -540.021082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738086 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -151.238 Base-Backbone interact. energy: 1.594 local terms energy: -149.857137 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -517.302654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.302654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764313 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -144.449 Base-Backbone interact. energy: 3.394 local terms energy: -124.872632 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.145 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -498.691952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.691952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342775 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -137.871 Base-Backbone interact. energy: 0.584 local terms energy: -109.258061 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -34.150 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: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -487.012194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.012194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309391 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -143.988 Base-Backbone interact. energy: 2.336 local terms energy: -125.192458 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 4.297 (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: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -606.693671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.693671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.798212 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.002 local terms energy: -160.238130 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -607.294133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.294133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.476881 (E_RNA) where: Base-Base interactions energy: -447.752 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.239 local terms energy: -160.656870 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -595.298009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.298009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409636 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.280 local terms energy: -154.490289 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.603 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -543.179218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821475 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -150.029 Base-Backbone interact. energy: 1.531 local terms energy: -151.103737 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -588.676122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235529 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.044 local terms energy: -160.950776 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -536.554833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057304 (E_RNA) where: Base-Base interactions energy: -403.739 where: short stacking energy: -148.019 Base-Backbone interact. energy: 4.629 local terms energy: -137.947228 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -541.035259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.622190 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -153.565 Base-Backbone interact. energy: 2.202 local terms energy: -145.441019 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -513.350309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.350309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402782 (E_RNA) where: Base-Base interactions energy: -378.799 where: short stacking energy: -143.879 Base-Backbone interact. energy: 3.051 local terms energy: -138.655001 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -495.975742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.975742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.021862 (E_RNA) where: Base-Base interactions energy: -372.122 where: short stacking energy: -136.454 Base-Backbone interact. energy: -0.641 local terms energy: -126.259231 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -481.141828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.141828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.596377 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -137.585 Base-Backbone interact. energy: 1.234 local terms energy: -112.973277 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -610.650182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.888587 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.000 local terms energy: -166.827625 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.422 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.903583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229597 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.239 local terms energy: -166.002504 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.795409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282799 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.163 local terms energy: -154.644249 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -51.135 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -598.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680896 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.167 local terms energy: -163.519404 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -51.533 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -548.034160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.034160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450722 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.280 local terms energy: -149.235054 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -549.555385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.555385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955872 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -150.024 Base-Backbone interact. energy: 8.267 local terms energy: -149.921311 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -528.990714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.005534 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -144.086 Base-Backbone interact. energy: -1.039 local terms energy: -134.962822 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -43.598 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -511.593421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.593421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900717 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -136.242 Base-Backbone interact. energy: 0.231 local terms energy: -133.185446 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -507.547870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371896 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -136.187 Base-Backbone interact. energy: 2.416 local terms energy: -127.571729 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -521.013090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.013090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.620100 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.587 local terms energy: -125.405635 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -616.976577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.976577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080871 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.257 local terms energy: -171.885858 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.045109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.045109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342276 (E_RNA) where: Base-Base interactions energy: -435.283 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.001 local terms energy: -166.348674 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.086632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.086632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350318 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.417628 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.491 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -594.473092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956317 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.908 local terms energy: -156.930034 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.455 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: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -540.789313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.893312 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -154.988 Base-Backbone interact. energy: 1.535 local terms energy: -141.807488 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -542.502936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.502936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734520 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -152.720 Base-Backbone interact. energy: 1.064 local terms energy: -139.957199 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -39.861 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -526.631777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233854 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -147.469 Base-Backbone interact. energy: -0.816 local terms energy: -132.004096 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -526.551587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.672853 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -148.410 Base-Backbone interact. energy: -1.270 local terms energy: -131.333550 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -505.574289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.574289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.542871 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -144.243 Base-Backbone interact. energy: 0.735 local terms energy: -120.773133 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -501.822597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.822597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.560306 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -136.943 Base-Backbone interact. energy: 1.769 local terms energy: -129.466221 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.946224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.211698 (E_RNA) where: Base-Base interactions energy: -448.554 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.001 local terms energy: -160.656476 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -610.032719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.061749 (E_RNA) where: Base-Base interactions energy: -444.477 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.123 local terms energy: -165.462079 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -603.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696110 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.122 local terms energy: -165.180949 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -596.954544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.954544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440129 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.010 local terms energy: -165.685681 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.550 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -551.314163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947173 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -154.634 Base-Backbone interact. energy: 2.145 local terms energy: -142.154082 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -534.905933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.905933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.731277 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -144.348 Base-Backbone interact. energy: 0.224 local terms energy: -134.412180 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -539.698784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063471 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -150.627 Base-Backbone interact. energy: 1.140 local terms energy: -134.856961 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.059 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: 363 Temperature: 1.250000 Total energy: -524.259247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.879624 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -139.541 Base-Backbone interact. energy: 1.853 local terms energy: -140.605525 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -514.964923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.964923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537727 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -147.979 Base-Backbone interact. energy: 1.881 local terms energy: -133.054823 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -507.264612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.264612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962703 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -139.621 Base-Backbone interact. energy: 1.994 local terms energy: -133.014785 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -609.926704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372681 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.899 local terms energy: -171.719913 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -614.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.829324 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -178.878 Base-Backbone interact. energy: -0.000 local terms energy: -162.932227 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -594.096878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562582 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.139 local terms energy: -156.868667 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -591.131406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221970 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.001 local terms energy: -143.878671 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -531.272288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000193 (E_RNA) where: Base-Base interactions energy: -397.884 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.547 local terms energy: -133.568518 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -539.524854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.524854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.204395 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -143.743 Base-Backbone interact. energy: 1.556 local terms energy: -142.673758 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -41.011 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: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -541.126734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.126734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564499 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.174 local terms energy: -138.427622 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -525.195611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.195611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.838469 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -150.171 Base-Backbone interact. energy: 8.140 local terms energy: -127.437947 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -509.440114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.352198 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -147.859 Base-Backbone interact. energy: 1.577 local terms energy: -123.369305 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -498.955837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.955837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387642 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.156 local terms energy: -130.034495 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -613.541728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.541728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.747672 (E_RNA) where: Base-Base interactions energy: -436.055 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.696 local terms energy: -176.996110 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -609.308525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.308525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.324876 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.001 local terms energy: -156.687280 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -591.684270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077020 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.039 local terms energy: -155.753486 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -47.071 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -597.282564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540201 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.000 local terms energy: -159.537429 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.297 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -528.888685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853587 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -151.618 Base-Backbone interact. energy: 0.480 local terms energy: -136.899843 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -541.558290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270184 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -148.080 Base-Backbone interact. energy: -1.045 local terms energy: -138.079649 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -525.877155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.877155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267523 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -150.383 Base-Backbone interact. energy: 1.716 local terms energy: -127.355532 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -39.280 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: 365 Temperature: 1.250000 Total energy: -515.822421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.558583 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -155.493 Base-Backbone interact. energy: 0.434 local terms energy: -124.641521 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -508.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.185970 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -144.087 Base-Backbone interact. energy: 4.579 local terms energy: -132.706123 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 2.134 (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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -488.476712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.701545 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -137.011 Base-Backbone interact. energy: 0.483 local terms energy: -122.434987 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 5.225 (S_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: 366 Temperature: 0.900000 Total energy: -618.571870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.571870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610495 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.180 local terms energy: -173.884589 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.544 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -612.558380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.095237 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.002 local terms energy: -173.893728 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.849 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -607.611825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.611825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946282 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.083 local terms energy: -164.606106 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.088 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -593.661514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.639871 (E_RNA) where: Base-Base interactions energy: -442.923 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -151.716567 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -543.966190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.966190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419899 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -153.838 Base-Backbone interact. energy: 0.048 local terms energy: -136.424568 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -521.374310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.374310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126851 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -149.878 Base-Backbone interact. energy: 2.461 local terms energy: -130.538814 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -530.535304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.683185 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -151.958 Base-Backbone interact. energy: 1.069 local terms energy: -128.723778 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -40.940 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -521.649455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.020723 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -149.476 Base-Backbone interact. energy: 6.681 local terms energy: -124.792643 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -502.530419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.530419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.196357 (E_RNA) where: Base-Base interactions energy: -380.073 where: short stacking energy: -137.038 Base-Backbone interact. energy: 3.754 local terms energy: -127.877103 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -499.662160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.662160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000957 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -140.758 Base-Backbone interact. energy: 0.201 local terms energy: -121.092317 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -612.776935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.776935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.920679 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.007 local terms energy: -171.309264 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.481 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -614.955991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.291622 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -178.210 Base-Backbone interact. energy: -0.001 local terms energy: -167.882656 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781826 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.294 local terms energy: -167.119027 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -584.858863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424752 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -165.693 Base-Backbone interact. energy: 1.259 local terms energy: -156.501108 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.721 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -551.510070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619018 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.394 local terms energy: -145.001758 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.505 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -534.424946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650242 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -151.625 Base-Backbone interact. energy: 0.496 local terms energy: -131.502145 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -519.652497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.652497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940036 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -150.929 Base-Backbone interact. energy: 0.383 local terms energy: -126.282214 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -525.466696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.466696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939880 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -151.511 Base-Backbone interact. energy: 1.654 local terms energy: -129.066688 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -517.184770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.184770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139978 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -150.067 Base-Backbone interact. energy: 2.531 local terms energy: -139.499291 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -502.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658395 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -142.886 Base-Backbone interact. energy: 0.910 local terms energy: -132.803893 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -610.131421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.131421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.347949 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.648466 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.871466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.871466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186687 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.015 local terms energy: -163.407786 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -590.814536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029669 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.003 local terms energy: -156.013274 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.390741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848828 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.700 local terms energy: -161.196132 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -543.973812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.973812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606707 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.284 local terms energy: -139.908403 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -531.487489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.487489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.763879 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -144.007 Base-Backbone interact. energy: 5.893 local terms energy: -138.324465 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -525.014064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.014064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.701432 (E_RNA) where: Base-Base interactions energy: -385.090 where: short stacking energy: -146.551 Base-Backbone interact. energy: 3.538 local terms energy: -144.149130 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -519.262979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.979134 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -148.700 Base-Backbone interact. energy: 2.854 local terms energy: -128.607982 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -512.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.186020 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -145.129 Base-Backbone interact. energy: 0.398 local terms energy: -133.816768 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -510.876425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.104963 (E_RNA) where: Base-Base interactions energy: -381.761 where: short stacking energy: -142.146 Base-Backbone interact. energy: -1.205 local terms energy: -131.139525 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 3.229 (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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -616.622612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.622612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.793739 (E_RNA) where: Base-Base interactions energy: -445.185 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.122 local terms energy: -171.624267 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -604.139827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.139827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565204 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.124 local terms energy: -166.199806 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.808528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168776 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.002 local terms energy: -159.286179 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.769 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -596.433090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797293 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.280 local terms energy: -165.427941 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -548.228164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.316249 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -148.353 Base-Backbone interact. energy: -1.009 local terms energy: -135.190259 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -536.620396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.620396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888172 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -149.112 Base-Backbone interact. energy: 3.999 local terms energy: -138.311410 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.109 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: 369 Temperature: 1.200000 Total energy: -539.148831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.148831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339211 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.537 local terms energy: -132.895939 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -508.405219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929938 (E_RNA) where: Base-Base interactions energy: -369.356 where: short stacking energy: -133.794 Base-Backbone interact. energy: 0.865 local terms energy: -141.407750 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -523.562012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.868708 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -141.144 Base-Backbone interact. energy: 1.259 local terms energy: -130.422701 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -38.697 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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -493.763746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745100 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -145.894 Base-Backbone interact. energy: 0.255 local terms energy: -128.541903 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -615.794892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.794892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.194906 (E_RNA) where: Base-Base interactions energy: -448.444 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.044 local terms energy: -167.750952 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -605.169883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.169883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.489951 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.291 local terms energy: -160.646024 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.522 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.104798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363897 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.011 local terms energy: -155.980568 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -599.189484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418832 (E_RNA) where: Base-Base interactions energy: -445.911 where: short stacking energy: -176.675 Base-Backbone interact. energy: -0.159 local terms energy: -153.349080 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.878 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -543.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.505483 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -153.581 Base-Backbone interact. energy: 1.727 local terms energy: -140.544663 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -42.791 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -545.680947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187402 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -153.439 Base-Backbone interact. energy: 2.758 local terms energy: -142.948911 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -40.247 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: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -521.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.511244 (E_RNA) where: Base-Base interactions energy: -395.086 where: short stacking energy: -144.562 Base-Backbone interact. energy: 1.906 local terms energy: -131.367471 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -525.172670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.172670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091085 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.902 local terms energy: -127.464978 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -504.386549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236426 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -139.001 Base-Backbone interact. energy: -1.017 local terms energy: -119.949833 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -504.478266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.478266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162064 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.563 local terms energy: -124.253549 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -616.574968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.574968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799761 (E_RNA) where: Base-Base interactions energy: -448.386 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.042 local terms energy: -168.371347 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -608.585223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.585223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886794 (E_RNA) where: Base-Base interactions energy: -447.006 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.000 local terms energy: -161.880457 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -600.478954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943260 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.407 local terms energy: -158.131820 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288425 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.008 local terms energy: -158.997401 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 1.143 (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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.932447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401788 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -156.910 Base-Backbone interact. energy: 2.706 local terms energy: -155.915264 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -529.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.722325 (E_RNA) where: Base-Base interactions energy: -410.240 where: short stacking energy: -159.313 Base-Backbone interact. energy: 2.494 local terms energy: -121.975800 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -37.027 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: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -524.848009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.387250 (E_RNA) where: Base-Base interactions energy: -394.263 where: short stacking energy: -147.529 Base-Backbone interact. energy: 0.527 local terms energy: -136.028175 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -523.633827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.633827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554039 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.105 local terms energy: -135.909639 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -519.085463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.085463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.838885 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -141.959 Base-Backbone interact. energy: -0.909 local terms energy: -130.621314 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -494.224818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.224818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.390582 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.488 local terms energy: -118.840892 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -617.546003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.546003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.729064 (E_RNA) where: Base-Base interactions energy: -449.928 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.003 local terms energy: -167.798425 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.133 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: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.384418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757368 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.000 local terms energy: -163.324626 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -600.685838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072793 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.077 local terms energy: -163.964927 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -596.521397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630971 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.211 local terms energy: -160.072430 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -530.995961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.995961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.681134 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -151.254 Base-Backbone interact. energy: 0.429 local terms energy: -143.744732 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -526.374524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792246 (E_RNA) where: Base-Base interactions energy: -398.244 where: short stacking energy: -144.877 Base-Backbone interact. energy: -0.235 local terms energy: -128.313068 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -518.900291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.295936 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.049 local terms energy: -137.152576 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -506.753754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.753754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234669 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -143.953 Base-Backbone interact. energy: 1.796 local terms energy: -130.357143 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -486.366183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.366183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.855993 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -135.601 Base-Backbone interact. energy: 1.196 local terms energy: -126.014154 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -513.466635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.466635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520778 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -127.950 Base-Backbone interact. energy: -0.212 local terms energy: -143.826235 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.056628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.056628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240981 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.239 local terms energy: -168.435315 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -606.824063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.924086 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.108 local terms energy: -169.051199 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.468 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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -598.087027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.431638 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.000 local terms energy: -160.687031 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -533.961232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.199082 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -141.232 Base-Backbone interact. energy: 1.206 local terms energy: -145.109145 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -586.832713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009687 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.048 local terms energy: -154.807861 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -48.819 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -530.278141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.572144 (E_RNA) where: Base-Base interactions energy: -396.180 where: short stacking energy: -144.863 Base-Backbone interact. energy: 1.741 local terms energy: -136.133141 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -38.016 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: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -529.847769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.847769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810283 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -144.977 Base-Backbone interact. energy: -1.065 local terms energy: -134.090398 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -511.709850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243890 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -142.899 Base-Backbone interact. energy: -1.057 local terms energy: -125.346581 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -492.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.865110 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -154.491 Base-Backbone interact. energy: 2.682 local terms energy: -112.581001 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -506.782583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.782583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802252 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -134.762 Base-Backbone interact. energy: 1.592 local terms energy: -136.410358 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -608.807157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156846 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.156 local terms energy: -172.096817 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -597.010153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218158 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.007 local terms energy: -162.968982 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -601.292010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.334606 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.124 local terms energy: -162.757943 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -548.999443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.999443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283417 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -150.410 Base-Backbone interact. energy: 3.287 local terms energy: -147.449947 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.733633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.473967 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.004 local terms energy: -160.222277 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -537.089635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.089635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752914 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -146.986 Base-Backbone interact. energy: -1.247 local terms energy: -144.488520 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -532.050977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.050977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299802 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.651 local terms energy: -132.082583 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -42.265 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: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -517.346715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.287722 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -144.375 Base-Backbone interact. energy: 0.091 local terms energy: -133.644580 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -504.383984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475027 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.325 local terms energy: -144.704322 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -35.661 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -519.664036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.664036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.513130 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.073 local terms energy: -128.304833 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -612.203186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.375467 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.280 local terms energy: -169.690786 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -604.142164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307889 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.199 local terms energy: -163.860629 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -587.777189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628416 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -170.603 Base-Backbone interact. energy: -0.009 local terms energy: -153.305583 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.717 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -584.178989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498748 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.002 local terms energy: -151.362967 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.162 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: 375 Temperature: 1.100000 Total energy: -553.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302263 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -152.855 Base-Backbone interact. energy: -0.208 local terms energy: -141.205350 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -534.489326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.489326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252794 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -147.607 Base-Backbone interact. energy: -1.458 local terms energy: -137.872300 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -525.904563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143138 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -146.123 Base-Backbone interact. energy: 1.642 local terms energy: -143.874631 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -516.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.567915 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -142.137 Base-Backbone interact. energy: 0.665 local terms energy: -137.558735 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -494.641558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049096 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -140.612 Base-Backbone interact. energy: 4.811 local terms energy: -122.731308 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -499.985088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.985088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136604 (E_RNA) where: Base-Base interactions energy: -376.971 where: short stacking energy: -137.979 Base-Backbone interact. energy: 0.193 local terms energy: -127.359306 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -617.741801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.741801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.950347 (E_RNA) where: Base-Base interactions energy: -452.637 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.001 local terms energy: -166.258042 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -608.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683649 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.004 local terms energy: -168.863803 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -52.282 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: 376 Temperature: 1.000000 Total energy: -589.681450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440351 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.007 local terms energy: -149.485065 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.557019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.557019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729807 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.007 local terms energy: -151.669950 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -543.368278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.957043 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -145.496 Base-Backbone interact. energy: 0.203 local terms energy: -134.436905 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -39.060 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: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -547.489178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172808 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -154.422 Base-Backbone interact. energy: 1.800 local terms energy: -146.337799 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -523.940011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.940011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.207291 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -138.065 Base-Backbone interact. energy: 0.472 local terms energy: -136.280776 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -38.441 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -525.037124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.037124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.503518 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -149.480 Base-Backbone interact. energy: 3.218 local terms energy: -136.989599 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -520.333643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.333643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.715663 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -139.499 Base-Backbone interact. energy: 2.066 local terms energy: -133.868324 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.074 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -494.039804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.923072 (E_RNA) where: Base-Base interactions energy: -375.918 where: short stacking energy: -142.899 Base-Backbone interact. energy: 2.587 local terms energy: -123.204647 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -614.603362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698782 (E_RNA) where: Base-Base interactions energy: -446.786 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.432111 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -603.616783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.616783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817922 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.042 local terms energy: -157.196608 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.423 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -602.613769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.613769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851880 (E_RNA) where: Base-Base interactions energy: -445.436 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.305 local terms energy: -157.110544 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -575.762056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346072 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.005 local terms energy: -141.564455 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -541.777106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587566 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.536 local terms energy: -143.649629 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -538.821691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.198461 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -151.969 Base-Backbone interact. energy: 1.522 local terms energy: -135.771969 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -520.470115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.470115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.023435 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -143.713 Base-Backbone interact. energy: 1.013 local terms energy: -128.488972 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -534.702572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245602 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -143.268 Base-Backbone interact. energy: 1.027 local terms energy: -137.762361 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -532.781250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.595435 (E_RNA) where: Base-Base interactions energy: -392.449 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.568 local terms energy: -141.578850 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -494.566142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.566142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.040500 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.851 local terms energy: -129.442697 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -612.572758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.572758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.696942 (E_RNA) where: Base-Base interactions energy: -451.908 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.000 local terms energy: -160.789169 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.894 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: 378 Temperature: 0.950000 Total energy: -610.061723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.061723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.820572 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.001 local terms energy: -173.314653 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.198609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532546 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.125 local terms energy: -155.181594 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.727 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -595.409001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.409001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611184 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.156 local terms energy: -165.071938 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -546.067440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.067440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864093 (E_RNA) where: Base-Base interactions energy: -401.543 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.890 local terms energy: -144.431301 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -549.123356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388979 (E_RNA) where: Base-Base interactions energy: -408.168 where: short stacking energy: -150.070 Base-Backbone interact. energy: 1.094 local terms energy: -142.314631 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -534.968701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667425 (E_RNA) where: Base-Base interactions energy: -398.350 where: short stacking energy: -148.151 Base-Backbone interact. energy: 0.504 local terms energy: -137.821304 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -501.877144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235452 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -140.106 Base-Backbone interact. energy: 2.686 local terms energy: -120.855471 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -40.578 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -507.356449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260017 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -140.704 Base-Backbone interact. energy: 6.103 local terms energy: -131.076022 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -507.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953198 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -135.276 Base-Backbone interact. energy: -2.255 local terms energy: -128.481011 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -612.472075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.472075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639825 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.043 local terms energy: -159.496410 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -601.404858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709468 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.168 local terms energy: -160.895851 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -596.779274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059354 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.290 local terms energy: -153.142368 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.584 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -562.043743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476667 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -156.975 Base-Backbone interact. energy: 0.515 local terms energy: -141.709894 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -591.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001067 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.016 local terms energy: -143.767866 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -539.168226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.304241 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -141.916 Base-Backbone interact. energy: 0.887 local terms energy: -137.981776 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.416 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -533.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024853 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -150.610 Base-Backbone interact. energy: 0.397 local terms energy: -124.116441 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -39.561 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: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -525.544162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479612 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -142.148 Base-Backbone interact. energy: 1.926 local terms energy: -146.724881 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -519.614043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052449 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.112 local terms energy: -130.786297 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -43.920 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -512.464308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.464308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.122153 (E_RNA) where: Base-Base interactions energy: -395.443 where: short stacking energy: -148.126 Base-Backbone interact. energy: 6.212 local terms energy: -123.891204 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.826 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: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -616.929182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.929182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.012579 (E_RNA) where: Base-Base interactions energy: -449.991 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.003 local terms energy: -167.019135 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.479259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.802076 (E_RNA) where: Base-Base interactions energy: -446.000 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.001 local terms energy: -163.800610 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.023982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563161 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.003 local terms energy: -158.792979 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -51.152 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -556.227700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951927 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -159.534 Base-Backbone interact. energy: 0.869 local terms energy: -150.746137 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -584.900511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.900511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367841 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.003 local terms energy: -158.665864 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -529.811042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.811042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364930 (E_RNA) where: Base-Base interactions energy: -393.535 where: short stacking energy: -146.072 Base-Backbone interact. energy: 0.619 local terms energy: -138.448697 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -523.706816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.706816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923157 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.284 local terms energy: -129.661050 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -537.279699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.440313 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.762 local terms energy: -124.674363 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -40.577 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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -510.823330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.823330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481177 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -137.053 Base-Backbone interact. energy: -1.458 local terms energy: -128.119688 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -506.743483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.743483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.266717 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -136.460 Base-Backbone interact. energy: 4.654 local terms energy: -125.247019 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -37.043 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -618.252777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.252777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.801378 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -175.752 Base-Backbone interact. energy: -0.001 local terms energy: -171.012058 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -52.341 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: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.980266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.213016 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.002 local terms energy: -171.620971 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -599.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669375 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.005 local terms energy: -158.974267 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -595.638994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.651893 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.122 local terms energy: -160.606296 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -547.919801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224224 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -156.721 Base-Backbone interact. energy: 2.452 local terms energy: -136.673150 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -38.041 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -540.221857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.578914 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.416 local terms energy: -143.923155 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -525.415438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.548788 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.052 local terms energy: -126.916755 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -512.723496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.723496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.446700 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -145.376 Base-Backbone interact. energy: 7.164 local terms energy: -129.822632 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -520.896702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457967 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -149.087 Base-Backbone interact. energy: 3.304 local terms energy: -137.721935 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -43.275 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -506.658549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.658549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707720 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -137.735 Base-Backbone interact. energy: 0.581 local terms energy: -134.535554 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -608.093293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.093293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402565 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.588 local terms energy: -167.836839 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -607.452925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.762207 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.280 local terms energy: -168.418371 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.362 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -596.139186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298340 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -157.721592 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -596.514727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617127 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.437 local terms energy: -151.095780 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -49.486 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: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -541.695202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.098762 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -155.761 Base-Backbone interact. energy: 3.033 local terms energy: -137.646935 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -535.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.586371 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -147.747 Base-Backbone interact. energy: 2.521 local terms energy: -140.725190 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -522.898652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.898652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.467423 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -144.719 Base-Backbone interact. energy: 4.534 local terms energy: -129.050259 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -523.902872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.902872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483589 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.212 local terms energy: -140.442229 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -521.264937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.264937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.153827 (E_RNA) where: Base-Base interactions energy: -392.736 where: short stacking energy: -146.584 Base-Backbone interact. energy: 0.791 local terms energy: -130.209249 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -36.983 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -501.630224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133858 (E_RNA) where: Base-Base interactions energy: -377.532 where: short stacking energy: -142.088 Base-Backbone interact. energy: 1.117 local terms energy: -126.719018 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -608.602573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.602573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.861316 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.046 local terms energy: -163.521063 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -608.572443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.572443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802400 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -172.806 Base-Backbone interact. energy: -0.009 local terms energy: -161.601606 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -594.580036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.580036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.158310 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.575 local terms energy: -161.469234 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.683 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -598.251451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442086 (E_RNA) where: Base-Base interactions energy: -441.988 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.002 local terms energy: -156.452596 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.416 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -548.588918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240255 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.065 local terms energy: -148.494675 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -532.210855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.210855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374094 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -152.008 Base-Backbone interact. energy: -1.804 local terms energy: -127.687951 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -534.300678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.300678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267401 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -151.066 Base-Backbone interact. energy: 2.516 local terms energy: -139.281107 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -41.503 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -518.083350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116827 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.341 local terms energy: -135.879631 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -511.537556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.188626 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -144.067 Base-Backbone interact. energy: 0.320 local terms energy: -133.975574 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -39.606 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -496.151131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.151131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053673 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -135.341 Base-Backbone interact. energy: 0.529 local terms energy: -128.119562 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -616.059346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.059346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.236544 (E_RNA) where: Base-Base interactions energy: -449.621 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.001 local terms energy: -166.614702 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -603.080852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.080852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229866 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.001 local terms energy: -166.832753 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -604.726218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.815982 (E_RNA) where: Base-Base interactions energy: -452.175 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.002 local terms energy: -154.076826 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.464539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807055 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.015 local terms energy: -156.505075 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -553.700668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211646 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -154.409 Base-Backbone interact. energy: 3.248 local terms energy: -150.240576 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.302 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: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -526.061754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.061754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150302 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -149.398 Base-Backbone interact. energy: 0.491 local terms energy: -136.580170 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.375 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -538.285845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.285845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504402 (E_RNA) where: Base-Base interactions energy: -395.208 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.119 local terms energy: -144.177819 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -522.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257869 (E_RNA) where: Base-Base interactions energy: -377.841 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.379 local terms energy: -145.037834 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -501.638218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.638218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.900708 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.084 local terms energy: -112.328975 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -39.550 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -507.722879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700419 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -137.295 Base-Backbone interact. energy: 0.205 local terms energy: -122.640990 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -611.857635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.454903 (E_RNA) where: Base-Base interactions energy: -442.175 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.043 local terms energy: -170.237749 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.038 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: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -608.455649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.455649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809738 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -166.015185 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -50.545 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: 385 Temperature: 1.000000 Total energy: -589.706092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073408 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.575 local terms energy: -161.324000 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -584.878587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140527 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.002 local terms energy: -157.666801 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -551.217796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.217796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828584 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -161.544 Base-Backbone interact. energy: 4.172 local terms energy: -143.149239 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -41.936 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -534.349758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781628 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -157.229 Base-Backbone interact. energy: 3.927 local terms energy: -126.491436 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -40.536 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -535.311306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660536 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -153.092 Base-Backbone interact. energy: 2.009 local terms energy: -128.422224 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -36.378 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: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -523.593981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.593981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027002 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -154.954 Base-Backbone interact. energy: 2.753 local terms energy: -135.903434 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 3.433 (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: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -505.656547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561674 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -150.359 Base-Backbone interact. energy: 2.088 local terms energy: -122.813464 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -487.792309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.792309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.363938 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -127.214 Base-Backbone interact. energy: 0.564 local terms energy: -131.968151 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.571 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -609.795798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961943 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.862649 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -602.820265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880844 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.001 local terms energy: -156.934401 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -595.113306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.113306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284373 (E_RNA) where: Base-Base interactions energy: -440.541 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.000 local terms energy: -154.742498 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.952 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: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -597.493075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.493075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261453 (E_RNA) where: Base-Base interactions energy: -429.869 where: short stacking energy: -164.499 Base-Backbone interact. energy: 0.033 local terms energy: -168.425957 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -49.104 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -540.948441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210014 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -157.352 Base-Backbone interact. energy: 1.163 local terms energy: -132.623261 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -41.878 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -543.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783177 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.362 local terms energy: -142.575251 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -40.827 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -522.892163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.892163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727602 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -144.245 Base-Backbone interact. energy: 2.789 local terms energy: -141.676669 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -41.536 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -510.492430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.011250 (E_RNA) where: Base-Base interactions energy: -379.218 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.039 local terms energy: -131.754477 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.799 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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -501.868894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.868894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.622806 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -132.521 Base-Backbone interact. energy: 4.558 local terms energy: -125.844196 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.068 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -500.312581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.312581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.119910 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -138.360 Base-Backbone interact. energy: 1.484 local terms energy: -124.900118 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -37.110 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -607.547953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.660856 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.002 local terms energy: -161.229313 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.999533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261339 (E_RNA) where: Base-Base interactions energy: -442.105 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.022 local terms energy: -158.134330 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -51.581 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -600.064374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412105 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.165 local terms energy: -165.376728 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -557.697396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.697396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207244 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -149.768 Base-Backbone interact. energy: 2.931 local terms energy: -152.190525 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -41.835 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: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -574.525812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331738 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.357 local terms energy: -143.802687 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -522.000336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.000336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754618 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.628 local terms energy: -135.808060 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -533.939803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312714 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -145.861 Base-Backbone interact. energy: 0.891 local terms energy: -136.381636 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -528.157876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179188 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -139.606 Base-Backbone interact. energy: 0.503 local terms energy: -142.635440 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -40.645 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -513.614211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.614211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396853 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -142.955 Base-Backbone interact. energy: 0.694 local terms energy: -139.786563 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -507.722122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302108 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -138.548 Base-Backbone interact. energy: 0.743 local terms energy: -135.220246 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -611.056969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.056969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.186720 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.124 local terms energy: -165.509897 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.496 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: 388 Temperature: 0.950000 Total energy: -604.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141735 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.009 local terms energy: -157.894247 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.430 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -596.103840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441144 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.042 local terms energy: -161.836172 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -556.090636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725188 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -156.458 Base-Backbone interact. energy: 2.658 local terms energy: -147.262383 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -581.220251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.469626 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.477 local terms energy: -157.407382 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -531.755212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157773 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.464 local terms energy: -122.948052 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -524.081168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.081168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976763 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -146.277 Base-Backbone interact. energy: 4.521 local terms energy: -140.892956 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -525.480697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.103596 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -144.017 Base-Backbone interact. energy: 2.735 local terms energy: -139.799671 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -515.951825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.951825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191260 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -147.933 Base-Backbone interact. energy: 0.733 local terms energy: -122.027366 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -497.778270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.778270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241238 (E_RNA) where: Base-Base interactions energy: -366.429 where: short stacking energy: -135.634 Base-Backbone interact. energy: 0.323 local terms energy: -132.135675 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -610.987370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.761423 (E_RNA) where: Base-Base interactions energy: -452.261 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.498322 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.040462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274584 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.000 local terms energy: -161.001943 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.302 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: 389 Temperature: 1.000000 Total energy: -595.280235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.597573 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.213 local terms energy: -158.007059 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -592.511637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.511637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680299 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -154.438 Base-Backbone interact. energy: -0.002 local terms energy: -164.722882 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -547.078974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645637 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -151.334 Base-Backbone interact. energy: 1.602 local terms energy: -135.878297 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -524.683943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.683943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.324692 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.201 local terms energy: -130.741790 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -526.286299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.286299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.443373 (E_RNA) where: Base-Base interactions energy: -391.373 where: short stacking energy: -143.596 Base-Backbone interact. energy: 0.629 local terms energy: -136.699868 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -511.059896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.059896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160015 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.204 local terms energy: -134.816009 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -525.667558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.667558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875038 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -140.561 Base-Backbone interact. energy: 2.777 local terms energy: -142.418671 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -495.198222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.198222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921437 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -144.597 Base-Backbone interact. energy: 2.751 local terms energy: -132.173794 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 1.723 (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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.585027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083078 (E_RNA) where: Base-Base interactions energy: -449.669 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.003 local terms energy: -154.411386 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.390 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -602.044251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437454 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.854 local terms energy: -158.492963 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.304171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459974 (E_RNA) where: Base-Base interactions energy: -439.029 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.156 local terms energy: -155.303598 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.156 (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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -588.447613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.065154 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -155.826908 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.089 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -537.587154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995267 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -149.798 Base-Backbone interact. energy: 1.412 local terms energy: -138.837424 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -537.356375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.356375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.677778 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -157.652 Base-Backbone interact. energy: 1.003 local terms energy: -128.798052 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -39.057 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -533.834011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.834011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660392 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.368 local terms energy: -144.134911 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -37.072 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -526.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996681 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -146.322 Base-Backbone interact. energy: 2.337 local terms energy: -130.927425 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -510.252234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067441 (E_RNA) where: Base-Base interactions energy: -381.181 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.031 local terms energy: -129.855681 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -513.573607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.573607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.113224 (E_RNA) where: Base-Base interactions energy: -396.806 where: short stacking energy: -140.518 Base-Backbone interact. energy: 3.672 local terms energy: -121.461420 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -602.742646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.109892 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.246 local terms energy: -154.503626 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.917689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.917689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296803 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.041 local terms energy: -159.434229 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -611.966769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.966769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.358505 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -177.856 Base-Backbone interact. energy: -0.001 local terms energy: -166.459226 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -538.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921961 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.755 local terms energy: -131.761215 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -577.768592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883483 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.036 local terms energy: -153.199241 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.317 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -539.723586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.723586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132209 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.154 local terms energy: -137.970894 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -41.769 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -525.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.970311 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.357 local terms energy: -136.699426 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -531.147232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.147232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427490 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.008 local terms energy: -143.341400 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.383 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: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -506.424014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.424014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.647985 (E_RNA) where: Base-Base interactions energy: -383.766 where: short stacking energy: -142.608 Base-Backbone interact. energy: 0.522 local terms energy: -123.460962 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -514.869321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.869321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973532 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.329 local terms energy: -138.615017 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -40.624 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -607.348369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489250 (E_RNA) where: Base-Base interactions energy: -453.042 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.000 local terms energy: -154.446608 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.438 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -606.425343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614326 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.001 local terms energy: -166.933477 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -599.358957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.865050 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.001 local terms energy: -156.712346 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -564.768537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272815 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.028 local terms energy: -136.530543 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -544.450710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.761289 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.279 local terms energy: -136.582155 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.433 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: 392 Temperature: 1.150000 Total energy: -571.339292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.339292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592315 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.002 local terms energy: -139.457532 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -528.423086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.423086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650321 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.147 local terms energy: -140.114035 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.550 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: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -521.149222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714951 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.287 local terms energy: -137.076045 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -521.412679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.547110 (E_RNA) where: Base-Base interactions energy: -386.958 where: short stacking energy: -149.192 Base-Backbone interact. energy: 3.337 local terms energy: -143.925520 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -506.237089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.759623 (E_RNA) where: Base-Base interactions energy: -379.969 where: short stacking energy: -137.476 Base-Backbone interact. energy: 0.547 local terms energy: -127.719680 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.143668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.143668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313604 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.002 local terms energy: -161.268988 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.587 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -610.797974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.797974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914124 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.087 local terms energy: -164.421095 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.797 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: 393 Temperature: 1.000000 Total energy: -598.572337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845916 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.122 local terms energy: -156.181147 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -548.702955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.702955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.016344 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -152.885 Base-Backbone interact. energy: -1.345 local terms energy: -137.465763 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -40.923 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -543.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924272 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.135 local terms energy: -143.874654 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -539.515013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.515013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038717 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.126 local terms energy: -140.537395 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -44.398 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -567.485686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796207 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.002 local terms energy: -141.493492 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -516.059165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.736375 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.843 local terms energy: -119.960269 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -531.693991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.466888 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.481 local terms energy: -137.797831 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -35.068 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -497.966929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.966929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.847058 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.388 local terms energy: -125.027855 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.455246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.667004 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.000 local terms energy: -170.350102 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -616.173784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.173784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.369613 (E_RNA) where: Base-Base interactions energy: -453.496 where: short stacking energy: -177.529 Base-Backbone interact. energy: -0.010 local terms energy: -162.863789 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.752 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.126196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510647 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -156.345894 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -553.435902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.707621 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -159.611 Base-Backbone interact. energy: 2.076 local terms energy: -146.072647 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -542.924035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.487713 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.048 local terms energy: -132.574181 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -538.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.604975 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -154.723 Base-Backbone interact. energy: 1.319 local terms energy: -129.503583 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -570.664946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185582 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.278 local terms energy: -141.793543 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -522.059608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.569497 (E_RNA) where: Base-Base interactions energy: -394.340 where: short stacking energy: -146.148 Base-Backbone interact. energy: 0.995 local terms energy: -131.223669 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 2.510 (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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -502.018241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507092 (E_RNA) where: Base-Base interactions energy: -382.341 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.554 local terms energy: -119.612584 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.602 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -500.118078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.127546 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.755 local terms energy: -126.871162 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -616.706645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.706645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.935572 (E_RNA) where: Base-Base interactions energy: -448.009 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.289 local terms energy: -168.637723 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.141 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -614.512100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.512100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.659020 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.002 local terms energy: -165.334929 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.767 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.811747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984872 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.078504 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -544.298292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.298292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427262 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -154.665 Base-Backbone interact. energy: 0.222 local terms energy: -138.639213 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -43.662 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -543.902034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038102 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -151.801 Base-Backbone interact. energy: 4.422 local terms energy: -139.988884 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.251 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -581.126874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406956 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.006 local terms energy: -161.481566 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -529.349778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.349778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.632462 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.100 local terms energy: -147.601063 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -518.656569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.434279 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.607 local terms energy: -144.006909 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -503.913767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.006880 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -138.235 Base-Backbone interact. energy: 4.203 local terms energy: -130.182655 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -486.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.624613 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -122.380 Base-Backbone interact. energy: -1.278 local terms energy: -121.604329 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.261427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.414491 (E_RNA) where: Base-Base interactions energy: -442.225 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.004 local terms energy: -167.185034 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -606.974050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.159186 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.312 local terms energy: -163.176054 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.462 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: 396 Temperature: 1.000000 Total energy: -550.923714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251922 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -151.970 Base-Backbone interact. energy: 4.038 local terms energy: -148.318711 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -42.691 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: 396 Temperature: 1.050000 Total energy: -596.626567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847619 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.003 local terms energy: -156.158774 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -577.168669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698820 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.684121 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -557.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712732 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -153.229 Base-Backbone interact. energy: 0.737 local terms energy: -149.910525 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -41.869 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -533.483361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.483361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816676 (E_RNA) where: Base-Base interactions energy: -397.527 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.260 local terms energy: -137.030088 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -41.298 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -521.609947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.444909 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -149.633 Base-Backbone interact. energy: 2.834 local terms energy: -128.130201 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -37.208 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -512.497972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.497972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.249292 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -143.743 Base-Backbone interact. energy: 0.145 local terms energy: -127.530925 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -494.792012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626754 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -146.025 Base-Backbone interact. energy: 1.902 local terms energy: -105.549947 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -2.237 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -609.966302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.966302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090355 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.043 local terms energy: -160.239382 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.519 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -607.978082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.978082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.496741 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -172.183 Base-Backbone interact. energy: -0.004 local terms energy: -167.095399 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.751 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -553.401886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.250115 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.028 local terms energy: -150.156581 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -42.582 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -592.059057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311480 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.122 local terms energy: -159.201137 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.474 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -574.448160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764068 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.212 local terms energy: -156.050015 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -554.425465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.425465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235275 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -156.295 Base-Backbone interact. energy: 0.084 local terms energy: -146.541643 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -540.976586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.543319 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.211 local terms energy: -133.257413 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -527.329088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.329088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.716052 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.700 local terms energy: -127.504196 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -517.244455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.610121 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -141.919 Base-Backbone interact. energy: 6.993 local terms energy: -123.931061 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -40.188 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -488.466293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.880981 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.974 local terms energy: -132.633837 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -616.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.685085 (E_RNA) where: Base-Base interactions energy: -454.477 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.001 local terms energy: -162.207197 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -48.683 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -602.273315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.273315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855286 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -176.283 Base-Backbone interact. energy: -0.445 local terms energy: -162.557120 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -607.278702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429812 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.000 local terms energy: -158.750290 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -547.845274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.845274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.490526 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.292 local terms energy: -141.056913 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.823803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.823803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076224 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.084233 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -536.208567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.864974 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -150.546 Base-Backbone interact. energy: 2.600 local terms energy: -141.793955 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -540.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807955 (E_RNA) where: Base-Base interactions energy: -398.188 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.082 local terms energy: -142.538118 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -539.563486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.563486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350893 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -149.404 Base-Backbone interact. energy: 0.603 local terms energy: -142.587768 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -501.419176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979929 (E_RNA) where: Base-Base interactions energy: -376.661 where: short stacking energy: -142.866 Base-Backbone interact. energy: 0.960 local terms energy: -128.085921 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -504.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845849 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -149.867 Base-Backbone interact. energy: 1.974 local terms energy: -124.172995 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -607.230809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479008 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.001 local terms energy: -175.006463 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -597.861097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296923 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.004 local terms energy: -155.167517 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -596.848959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050046 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.009 local terms energy: -160.912366 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -579.438105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141551 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.001 local terms energy: -151.767940 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -541.777860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.186839 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.802 local terms energy: -130.309185 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -550.330651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619352 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -155.969 Base-Backbone interact. energy: 1.163 local terms energy: -152.613676 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -528.565814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.025368 (E_RNA) where: Base-Base interactions energy: -384.084 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.218 local terms energy: -145.159074 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -525.697291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.939215 (E_RNA) where: Base-Base interactions energy: -392.308 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.358 local terms energy: -133.766006 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -514.155522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577378 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -144.608 Base-Backbone interact. energy: 0.036 local terms energy: -131.355464 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.422 (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: 399 Temperature: 1.350000 Total energy: -513.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.908451 (E_RNA) where: Base-Base interactions energy: -385.761 where: short stacking energy: -152.622 Base-Backbone interact. energy: 1.209 local terms energy: -130.355633 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -617.126375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.126375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.571301 (E_RNA) where: Base-Base interactions energy: -446.456 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.122 local terms energy: -170.993432 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.919133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.919133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102116 (E_RNA) where: Base-Base interactions energy: -440.178 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.278 local terms energy: -167.646113 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -51.259 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -603.376382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.547994 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.122 local terms energy: -168.542597 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -51.999 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -587.543822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552812 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.084 local terms energy: -150.277533 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -547.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145685 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.065 local terms energy: -135.471923 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -43.653 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -536.609778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.609778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.262826 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -149.281 Base-Backbone interact. energy: 2.994 local terms energy: -137.374367 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.127 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: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -528.455249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.455249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005368 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -140.744 Base-Backbone interact. energy: 1.074 local terms energy: -138.081344 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -521.389005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.947532 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.481 local terms energy: -140.387218 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -508.450847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.450847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931186 (E_RNA) where: Base-Base interactions energy: -377.481 where: short stacking energy: -136.588 Base-Backbone interact. energy: 0.971 local terms energy: -132.461084 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -490.162577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.162577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.593418 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -140.054 Base-Backbone interact. energy: -2.157 local terms energy: -111.821932 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -7.476 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -619.021663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.021663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.463306 (E_RNA) where: Base-Base interactions energy: -451.393 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.362 local terms energy: -167.708590 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -605.806624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.806624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.960473 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.012 local terms energy: -164.215308 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -596.094921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262492 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.001 local terms energy: -163.067550 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -583.942448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.284300 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.004 local terms energy: -151.155128 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -533.873600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244760 (E_RNA) where: Base-Base interactions energy: -390.746 where: short stacking energy: -147.028 Base-Backbone interact. energy: 0.508 local terms energy: -144.006345 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -537.192795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.192795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848497 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -154.236 Base-Backbone interact. energy: 0.794 local terms energy: -135.498845 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -531.661323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.425372 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -139.960 Base-Backbone interact. energy: 0.791 local terms energy: -140.642022 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -519.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.303329 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -141.975 Base-Backbone interact. energy: -0.420 local terms energy: -143.834196 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -502.286115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.033631 (E_RNA) where: Base-Base interactions energy: -376.287 where: short stacking energy: -139.496 Base-Backbone interact. energy: -1.349 local terms energy: -128.397868 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -502.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.219601 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -136.670 Base-Backbone interact. energy: -2.030 local terms energy: -129.664803 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -612.152896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362653 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.004 local terms energy: -165.528953 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.327 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -611.287736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619543 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -176.388 Base-Backbone interact. energy: -0.002 local terms energy: -165.228363 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.974 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996951 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.002 local terms energy: -162.082030 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -583.789803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083121 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -169.473 Base-Backbone interact. energy: -0.005 local terms energy: -149.591964 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -546.665617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213947 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.335 local terms energy: -142.073525 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -535.192355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321722 (E_RNA) where: Base-Base interactions energy: -397.711 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.015 local terms energy: -138.595722 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -535.082328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721818 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -152.294 Base-Backbone interact. energy: 2.908 local terms energy: -139.122749 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -524.749016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462418 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -150.910 Base-Backbone interact. energy: 3.928 local terms energy: -123.950507 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.956 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: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -510.334973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.334973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.475517 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -142.500 Base-Backbone interact. energy: 0.962 local terms energy: -135.989668 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -490.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.423490 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -135.361 Base-Backbone interact. energy: 1.777 local terms energy: -126.659618 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -609.050969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.050969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.284395 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.122 local terms energy: -163.730310 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.462 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: 403 Temperature: 0.950000 Total energy: -601.929315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212272 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.001 local terms energy: -170.135483 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -596.825591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.825591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874872 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.006 local terms energy: -163.073268 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.563 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: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -586.443713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745982 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.241 local terms energy: -144.020304 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -539.855588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.855588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150051 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.031 local terms energy: -137.646469 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -41.014 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -549.223662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.223662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476140 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -151.850 Base-Backbone interact. energy: 0.076 local terms energy: -134.338502 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -523.691795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.691795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190736 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.024 local terms energy: -119.289723 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -46.605 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -497.294333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.294333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.289768 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.205 local terms energy: -122.029575 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -497.243274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.852258 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -136.401 Base-Backbone interact. energy: 3.815 local terms energy: -123.517735 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -470.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.602303 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -136.603 Base-Backbone interact. energy: -1.586 local terms energy: -112.586737 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.337767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.337767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758144 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.122 local terms energy: -158.860379 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -607.975344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.146825 (E_RNA) where: Base-Base interactions energy: -448.620 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.008 local terms energy: -159.518370 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -596.769935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979408 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.006 local terms energy: -172.039796 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -51.184 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -597.226874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343162 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.395 local terms energy: -154.681064 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 1.116 (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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -544.301646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.301646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428915 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -154.125 Base-Backbone interact. energy: 7.399 local terms energy: -139.568078 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -42.542 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -541.852477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.852477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480658 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.069 local terms energy: -140.402189 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -538.218077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614544 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.210 local terms energy: -134.907694 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -497.820884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.820884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571762 (E_RNA) where: Base-Base interactions energy: -372.909 where: short stacking energy: -138.698 Base-Backbone interact. energy: -1.112 local terms energy: -127.551024 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 3.751 (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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -484.003457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.017229 (E_RNA) where: Base-Base interactions energy: -356.936 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.300 local terms energy: -140.198913 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -492.061948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980971 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -137.348 Base-Backbone interact. energy: 1.085 local terms energy: -117.376172 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -618.566641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.566641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.613106 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.001 local terms energy: -171.078430 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -609.830960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.830960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.023626 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.006 local terms energy: -172.436845 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.384 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -604.892359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.052215 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.001 local terms energy: -160.010684 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.524 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -591.208236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552799 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -152.933152 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -555.178678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495457 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -153.094 Base-Backbone interact. energy: 3.046 local terms energy: -147.337081 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -560.000636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334358 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.009 local terms energy: -135.713574 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -47.916 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: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -530.111344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.021928 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -146.284 Base-Backbone interact. energy: 1.189 local terms energy: -140.777507 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -502.707886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.332184 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -136.766 Base-Backbone interact. energy: 1.884 local terms energy: -135.269832 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -478.271284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.271284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295479 (E_RNA) where: Base-Base interactions energy: -360.846 where: short stacking energy: -131.558 Base-Backbone interact. energy: 2.238 local terms energy: -128.153954 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -507.372277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.372277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614482 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -140.750 Base-Backbone interact. energy: 5.369 local terms energy: -129.142219 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -610.821404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.821404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.853166 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.001 local terms energy: -167.048375 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -598.048233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290649 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.001 local terms energy: -155.723590 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -598.235826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488916 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.000 local terms energy: -156.193332 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -600.528769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.528769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783473 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.000 local terms energy: -167.456468 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.610879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.741577 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.043 local terms energy: -152.594891 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -553.687984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.057924 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -156.062 Base-Backbone interact. energy: 7.696 local terms energy: -145.576923 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -533.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104313 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.065 local terms energy: -130.867116 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -503.148882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.148882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615008 (E_RNA) where: Base-Base interactions energy: -377.930 where: short stacking energy: -139.435 Base-Backbone interact. energy: 2.670 local terms energy: -128.355983 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -504.034040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.034040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.001509 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -143.134 Base-Backbone interact. energy: 0.714 local terms energy: -124.066641 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -38.131 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -476.958129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.958129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.232787 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.419 local terms energy: -122.557397 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -614.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582241 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.156 local terms energy: -165.852464 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -602.738781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179702 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.692120 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -594.315489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583460 (E_RNA) where: Base-Base interactions energy: -436.594 where: short stacking energy: -171.777 Base-Backbone interact. energy: -0.042 local terms energy: -157.948065 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.660599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069202 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.477329 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573400 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.213 local terms energy: -162.018431 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -544.827699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.827699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393553 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.498 local terms energy: -134.099956 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -540.848016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.848016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737902 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -150.777 Base-Backbone interact. energy: 1.569 local terms energy: -145.870184 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -532.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621283 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.974 local terms energy: -141.571029 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -39.405 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -494.720895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.720895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.024904 (E_RNA) where: Base-Base interactions energy: -373.796 where: short stacking energy: -139.830 Base-Backbone interact. energy: 1.444 local terms energy: -123.672364 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -513.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369160 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -142.354 Base-Backbone interact. energy: -1.791 local terms energy: -128.896092 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.321 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.435510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.664399 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.002 local terms energy: -169.867865 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -623.276237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.276237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.825951 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.006 local terms energy: -175.984558 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -51.490 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -589.417159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683994 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.212 local terms energy: -150.435889 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.399 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: 408 Temperature: 1.050000 Total energy: -587.468325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.468325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790780 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.243 local terms energy: -152.777907 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -552.198056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.667816 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.595 local terms energy: -141.459978 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.540 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -582.738804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.925576 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.000 local terms energy: -149.027197 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -522.923644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.923644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462596 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -148.841 Base-Backbone interact. energy: 0.237 local terms energy: -127.736688 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -526.002745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.002745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141496 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -147.596 Base-Backbone interact. energy: -1.300 local terms energy: -129.950009 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -516.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646709 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -144.725 Base-Backbone interact. energy: 0.216 local terms energy: -120.999065 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -477.061374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.061374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.391566 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.519 local terms energy: -106.554388 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -613.039046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.039046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.200071 (E_RNA) where: Base-Base interactions energy: -453.567 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.290 local terms energy: -159.342842 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.570 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.680433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829000 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -177.391 Base-Backbone interact. energy: -0.129 local terms energy: -156.132103 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -598.081752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.081752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657978 (E_RNA) where: Base-Base interactions energy: -441.140 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.002 local terms energy: -157.515633 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -51.195 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -584.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297548 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.243 local terms energy: -156.865209 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -544.185479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.185479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801817 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -146.491 Base-Backbone interact. energy: 4.040 local terms energy: -143.699981 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -39.225 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: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -591.434908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736903 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.000 local terms energy: -153.121304 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -546.157658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.157658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696225 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -154.182 Base-Backbone interact. energy: 0.131 local terms energy: -137.046105 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -531.763751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150626 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.229 local terms energy: -126.923606 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -39.463 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -486.595243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.595243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281292 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -123.794 Base-Backbone interact. energy: 0.052 local terms energy: -131.072247 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -35.340 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -468.941064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.941064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.031447 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -130.251 Base-Backbone interact. energy: -1.441 local terms energy: -116.275572 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -611.288935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.288935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.515010 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.043 local terms energy: -169.762431 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -52.561 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -608.888074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.888074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063511 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.755 local terms energy: -168.294196 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -591.843210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.843210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.166207 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.620100 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -594.008213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.198939 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -174.188 Base-Backbone interact. energy: -0.001 local terms energy: -152.305600 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -593.993748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231443 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.041 local terms energy: -156.257799 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.238 (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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -553.779120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528718 (E_RNA) where: Base-Base interactions energy: -414.764 where: short stacking energy: -153.840 Base-Backbone interact. energy: 0.291 local terms energy: -140.055400 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -545.143905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441069 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.784 local terms energy: -139.545731 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -513.272184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.272184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.988307 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -142.256 Base-Backbone interact. energy: 0.351 local terms energy: -121.704914 where: bonds (distance) C4'-P energy: -11.410 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -492.337958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.337958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.840019 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.630 local terms energy: -136.252020 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -525.919595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.405813 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -143.461 Base-Backbone interact. energy: -0.298 local terms energy: -133.205685 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -614.137113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.137113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.433607 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.002 local terms energy: -171.253466 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.476 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: 411 Temperature: 0.950000 Total energy: -598.484679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.484679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716302 (E_RNA) where: Base-Base interactions energy: -447.442 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.002 local terms energy: -151.432135 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.232 (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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -599.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.001658 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.002 local terms energy: -160.392546 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -594.266106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.266106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.951533 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.002 local terms energy: -155.568262 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.525709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673500 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.239 local terms energy: -157.851427 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.115 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: 411 Temperature: 1.150000 Total energy: -540.918269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.918269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.412873 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -147.235 Base-Backbone interact. energy: 3.271 local terms energy: -135.829663 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -39.294 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -533.329543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244563 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.753 local terms energy: -136.372326 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -523.568448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.568448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247014 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -143.582 Base-Backbone interact. energy: 0.391 local terms energy: -140.780050 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -518.032962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.032962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.838725 (E_RNA) where: Base-Base interactions energy: -387.107 where: short stacking energy: -145.423 Base-Backbone interact. energy: 1.112 local terms energy: -132.843812 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -501.082394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.490729 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -141.624 Base-Backbone interact. energy: 1.487 local terms energy: -125.394229 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -591.649778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882210 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.798 local terms energy: -148.314782 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -606.699783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793584 (E_RNA) where: Base-Base interactions energy: -449.117 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.001 local terms energy: -157.674798 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.301840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434388 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -166.619968 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.457 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -589.203543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.203543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.786173 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.001 local terms energy: -160.684275 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.856 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -578.552272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063739 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.651 local terms energy: -158.766315 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.583 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -545.844191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707914 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -147.124 Base-Backbone interact. energy: 0.369 local terms energy: -148.334369 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -539.935263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.935263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.637560 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.090 local terms energy: -138.499171 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -526.880526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109029 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.615 local terms energy: -121.284755 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -39.676 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -502.056913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.056913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.578013 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -133.362 Base-Backbone interact. energy: -0.463 local terms energy: -124.418340 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -485.223580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.223580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.990744 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -131.691 Base-Backbone interact. energy: -0.065 local terms energy: -124.767407 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -37.516 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -593.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170307 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.212 local terms energy: -158.033928 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -603.405719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543539 (E_RNA) where: Base-Base interactions energy: -453.256 where: short stacking energy: -176.489 Base-Backbone interact. energy: -0.001 local terms energy: -150.286602 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -47.912 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -604.415257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.415257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.528590 (E_RNA) where: Base-Base interactions energy: -449.367 where: short stacking energy: -179.252 Base-Backbone interact. energy: -0.001 local terms energy: -155.161011 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.501 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: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -584.188721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568691 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.002 local terms energy: -149.432483 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.355 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.073475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368355 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -164.319 Base-Backbone interact. energy: 0.193 local terms energy: -162.913636 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.920 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: 413 Temperature: 1.150000 Total energy: -538.158897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928456 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -148.549 Base-Backbone interact. energy: 4.790 local terms energy: -140.939979 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -527.961984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.961984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.332327 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.100 local terms energy: -128.166210 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -39.685 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -511.321228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930646 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -136.704 Base-Backbone interact. energy: 0.547 local terms energy: -134.283986 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 2.609 (S_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: 413 Temperature: 1.300000 Total energy: -536.923933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538479 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -150.342 Base-Backbone interact. energy: 3.770 local terms energy: -142.358865 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.110 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -480.378080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.378080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.646729 (E_RNA) where: Base-Base interactions energy: -370.826 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.168 local terms energy: -111.652735 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -610.852163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.852163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.939015 (E_RNA) where: Base-Base interactions energy: -451.968 where: short stacking energy: -177.985 Base-Backbone interact. energy: -0.015 local terms energy: -158.956409 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.348 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: 414 Temperature: 0.950000 Total energy: -594.202765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.202765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.418907 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.607988 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -595.229379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.229379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820906 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.008 local terms energy: -166.101204 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -591.903382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.903382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513260 (E_RNA) where: Base-Base interactions energy: -436.295 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.000 local terms energy: -156.217908 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -594.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828110 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.293 local terms energy: -158.936464 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.640 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: 414 Temperature: 1.150000 Total energy: -539.808618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.808618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.722867 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -148.416 Base-Backbone interact. energy: 3.064 local terms energy: -138.827543 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -526.521253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.521253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.788678 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.074 local terms energy: -134.796149 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -41.596 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -523.099360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.099360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759174 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -148.470 Base-Backbone interact. energy: 2.900 local terms energy: -127.817964 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -514.397723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.699640 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.845 local terms energy: -120.479219 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -495.919946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.919946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.288155 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -142.320 Base-Backbone interact. energy: 4.119 local terms energy: -125.293134 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -39.746 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.831296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.831296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971566 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.197 local terms energy: -161.623946 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -595.707976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862160 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.000 local terms energy: -161.486881 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -601.069905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500136 (E_RNA) where: Base-Base interactions energy: -447.007 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.001 local terms energy: -154.492092 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.939935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055500 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -159.004490 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -52.136 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: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.064964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207052 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.016 local terms energy: -157.118800 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.628 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -528.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815854 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -147.194 Base-Backbone interact. energy: 0.375 local terms energy: -140.202006 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -527.805459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.805459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889376 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.140 local terms energy: -137.364495 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -524.191180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.979045 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -143.724 Base-Backbone interact. energy: 1.407 local terms energy: -139.338338 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.912 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -506.913547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.913547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.491240 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -146.699 Base-Backbone interact. energy: 0.816 local terms energy: -124.499893 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 2.578 (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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -504.970474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.970474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052741 (E_RNA) where: Base-Base interactions energy: -365.590 where: short stacking energy: -138.581 Base-Backbone interact. energy: -1.329 local terms energy: -139.134447 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.182710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.182710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.492096 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -173.741 Base-Backbone interact. energy: -0.001 local terms energy: -163.263337 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -609.755665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.755665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.060061 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.001 local terms energy: -163.026796 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -605.127677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.127677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717530 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.603382 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -585.717496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.117654 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.860 local terms energy: -151.740783 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -542.918017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.918017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.408662 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -153.463 Base-Backbone interact. energy: 6.626 local terms energy: -139.562756 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -42.283 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: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -582.663419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387855 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.165 local terms energy: -151.631247 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -530.586001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.586001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.080491 (E_RNA) where: Base-Base interactions energy: -387.985 where: short stacking energy: -147.537 Base-Backbone interact. energy: 0.816 local terms energy: -143.912012 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -42.443 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -544.400886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.400886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985558 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -153.587 Base-Backbone interact. energy: 4.528 local terms energy: -140.366662 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.735 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: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -491.465670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.535104 (E_RNA) where: Base-Base interactions energy: -371.119 where: short stacking energy: -133.448 Base-Backbone interact. energy: 0.949 local terms energy: -122.365168 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -484.367754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.929644 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -134.440 Base-Backbone interact. energy: 2.166 local terms energy: -127.068499 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.562 (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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -610.383585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.383585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.478025 (E_RNA) where: Base-Base interactions energy: -446.284 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.004 local terms energy: -164.194222 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.094 (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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -601.239436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.239436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.580145 (E_RNA) where: Base-Base interactions energy: -438.548 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.002 local terms energy: -163.029877 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -608.811410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.232767 (E_RNA) where: Base-Base interactions energy: -445.166 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.001 local terms energy: -165.052944 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -552.945609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609277 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.402 local terms energy: -141.897294 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.583666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825763 (E_RNA) where: Base-Base interactions energy: -433.558 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.004 local terms energy: -150.263583 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.601 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: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -581.055714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317380 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.001 local terms energy: -152.889425 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.867 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -513.606263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.606263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.947013 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -139.630 Base-Backbone interact. energy: 1.485 local terms energy: -128.819951 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -510.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.917037 (E_RNA) where: Base-Base interactions energy: -380.718 where: short stacking energy: -141.864 Base-Backbone interact. energy: 1.178 local terms energy: -131.376430 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -38.988 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -505.783144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.783144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.198432 (E_RNA) where: Base-Base interactions energy: -380.989 where: short stacking energy: -141.521 Base-Backbone interact. energy: 2.507 local terms energy: -130.715936 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -512.155259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515228 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -137.602 Base-Backbone interact. energy: 0.653 local terms energy: -139.102621 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.360 (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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -612.847536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.847536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.952001 (E_RNA) where: Base-Base interactions energy: -446.081 where: short stacking energy: -171.588 Base-Backbone interact. energy: -0.000 local terms energy: -166.870808 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -50.748 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: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -598.746474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841589 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.175 local terms energy: -155.412530 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.187 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -601.571723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.882666 (E_RNA) where: Base-Base interactions energy: -450.186 where: short stacking energy: -175.593 Base-Backbone interact. energy: -0.813 local terms energy: -152.095642 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -552.360114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074061 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.324 local terms energy: -145.430388 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -588.311217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.364323 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.575 local terms energy: -148.576918 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.540 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.761310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607664 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.043 local terms energy: -150.827169 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -48.340 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -531.851379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.449564 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -148.763 Base-Backbone interact. energy: 0.461 local terms energy: -141.620701 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -513.699843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.699843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.805223 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -148.280 Base-Backbone interact. energy: 1.502 local terms energy: -128.858771 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 1.105 (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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -512.486716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.486716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.655166 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -146.185 Base-Backbone interact. energy: 2.336 local terms energy: -120.178270 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -488.013861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.013861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.540003 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -131.886 Base-Backbone interact. energy: 0.718 local terms energy: -117.587412 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.046442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.363074 (E_RNA) where: Base-Base interactions energy: -448.420 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.005 local terms energy: -157.937709 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.286 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: 419 Temperature: 0.950000 Total energy: -597.474425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822050 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -163.486 Base-Backbone interact. energy: -1.317 local terms energy: -159.537987 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -601.607460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765680 (E_RNA) where: Base-Base interactions energy: -441.215 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.211 local terms energy: -161.947495 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -582.558723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865475 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -172.404 Base-Backbone interact. energy: -0.001 local terms energy: -146.871252 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -529.200771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.200771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929101 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.194 local terms energy: -124.223396 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -563.348303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.872889 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.002 local terms energy: -131.840055 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -521.311077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.311077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.856446 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -146.377 Base-Backbone interact. energy: 6.935 local terms energy: -137.250985 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -40.321 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: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -521.332218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477088 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.837 local terms energy: -137.633398 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -504.733905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.881613 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -136.047 Base-Backbone interact. energy: 0.839 local terms energy: -129.150496 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -506.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.311860 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -132.535 Base-Backbone interact. energy: 1.261 local terms energy: -133.824761 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -36.993 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -613.112903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.348244 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.575 local terms energy: -168.720952 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -46.909 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: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.214513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.429549 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.001 local terms energy: -155.057776 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -600.052684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365550 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -163.631311 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -585.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560839 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.000 local terms energy: -153.323024 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.564 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: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -579.106926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670091 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.001 local terms energy: -155.937888 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -510.313349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.313349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.519117 (E_RNA) where: Base-Base interactions energy: -381.392 where: short stacking energy: -136.358 Base-Backbone interact. energy: 0.150 local terms energy: -133.276995 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -532.665665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.975269 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.123 local terms energy: -127.154315 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -522.586525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.586525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.397406 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -147.808 Base-Backbone interact. energy: 0.796 local terms energy: -136.909808 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -38.644 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -502.617896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.617896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.934092 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -135.228 Base-Backbone interact. energy: 1.551 local terms energy: -144.501289 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. 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: -503.002748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.002748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.091356 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -143.488 Base-Backbone interact. energy: 1.251 local terms energy: -132.095958 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 2.089 (S_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: 421 Temperature: 0.900000 Total energy: -613.061538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.061538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.312833 (E_RNA) where: Base-Base interactions energy: -450.676 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.000 local terms energy: -162.636267 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.444 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -606.943788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.049218 (E_RNA) where: Base-Base interactions energy: -448.267 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.241 local terms energy: -158.541681 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.131891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311220 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.002 local terms energy: -163.804296 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.907017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.907017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012880 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.002 local terms energy: -149.664908 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -587.707115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.960864 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.174 local terms energy: -160.009214 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -519.768111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.768111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254966 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -150.202 Base-Backbone interact. energy: -1.365 local terms energy: -134.456424 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -37.462 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: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -531.194087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.099516 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -154.327 Base-Backbone interact. energy: 2.102 local terms energy: -133.602395 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -524.130297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.872974 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -150.100 Base-Backbone interact. energy: 2.095 local terms energy: -136.168760 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -518.129119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.129119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.363175 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -146.924 Base-Backbone interact. energy: 5.570 local terms energy: -128.389012 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -39.654 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: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -473.824837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.824837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.249929 (E_RNA) where: Base-Base interactions energy: -359.992 where: short stacking energy: -131.969 Base-Backbone interact. energy: 1.926 local terms energy: -118.184295 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -35.065 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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -611.661126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.661126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.737578 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.239 local terms energy: -163.529252 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.956 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: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -600.046830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584817 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.002 local terms energy: -165.125680 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -603.654456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.736616 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.002 local terms energy: -163.537471 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -50.671 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -589.727583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196669 (E_RNA) where: Base-Base interactions energy: -437.734 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.462433 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.108 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -573.603082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.603082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271982 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.001 local terms energy: -133.270432 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -523.515118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.515118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.274145 (E_RNA) where: Base-Base interactions energy: -388.645 where: short stacking energy: -147.779 Base-Backbone interact. energy: 0.727 local terms energy: -136.356321 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -525.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672154 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -137.373 Base-Backbone interact. energy: 1.142 local terms energy: -140.347200 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -524.399185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602374 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -151.134 Base-Backbone interact. energy: 1.838 local terms energy: -133.518435 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -501.746124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.746124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.818477 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.758 local terms energy: -124.692280 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.196 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -508.298892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.082578 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -145.571 Base-Backbone interact. energy: 1.132 local terms energy: -135.625528 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -606.074315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.074315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422379 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.575 local terms energy: -169.055802 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.513 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: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.658457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479633 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.002 local terms energy: -156.666998 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -603.990354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.140147 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.002 local terms energy: -163.001985 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -584.943474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.943474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333063 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.125 local terms energy: -152.676870 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -581.466784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973866 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.008 local terms energy: -141.034670 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -523.517087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.517087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.289756 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -145.197 Base-Backbone interact. energy: -0.189 local terms energy: -130.586179 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -517.674090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.674090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.145084 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -139.558 Base-Backbone interact. energy: 5.223 local terms energy: -129.343195 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -508.866455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.866455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.335703 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -149.099 Base-Backbone interact. energy: -1.912 local terms energy: -114.282964 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -38.696 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: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -479.554133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.554133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.639823 (E_RNA) where: Base-Base interactions energy: -356.165 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.002 local terms energy: -126.472928 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -518.504046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.504046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.024037 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -148.191 Base-Backbone interact. energy: 4.687 local terms energy: -121.707763 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -41.329 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -618.644862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.644862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.733264 (E_RNA) where: Base-Base interactions energy: -451.757 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.001 local terms energy: -166.975497 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -610.719014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271117 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.000 local terms energy: -163.085578 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -594.707337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401817 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -169.783 Base-Backbone interact. energy: 0.156 local terms energy: -156.626295 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -591.919447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.977419 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.002 local terms energy: -153.903669 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -47.384 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -581.760994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799438 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.002 local terms energy: -153.954795 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -535.895906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.895906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306695 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -140.590 Base-Backbone interact. energy: 8.828 local terms energy: -149.002233 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -507.191983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.567866 (E_RNA) where: Base-Base interactions energy: -375.100 where: short stacking energy: -144.701 Base-Backbone interact. energy: 1.696 local terms energy: -141.163668 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -516.539528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.539528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343678 (E_RNA) where: Base-Base interactions energy: -389.462 where: short stacking energy: -149.970 Base-Backbone interact. energy: 1.668 local terms energy: -130.549268 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -513.690799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.690799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.892847 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -148.602 Base-Backbone interact. energy: 2.002 local terms energy: -122.296324 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -481.390421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.390421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.068070 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -130.923 Base-Backbone interact. energy: 1.234 local terms energy: -125.245109 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -615.596782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.596782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.731566 (E_RNA) where: Base-Base interactions energy: -451.794 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.000 local terms energy: -163.936658 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -612.366905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.366905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.595076 (E_RNA) where: Base-Base interactions energy: -445.128 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.445 local terms energy: -167.022227 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.497 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: 425 Temperature: 1.000000 Total energy: -594.654152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.654152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019764 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.001 local terms energy: -161.157160 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -590.486268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.998144 (E_RNA) where: Base-Base interactions energy: -434.804 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.323 local terms energy: -156.357217 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.984190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.341797 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.113 local terms energy: -158.196511 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.648 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -508.606317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.606317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.931112 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -136.400 Base-Backbone interact. energy: -2.061 local terms energy: -136.494190 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -516.029912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.029912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993983 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.206 local terms energy: -131.674881 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -508.513374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.513374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.717946 (E_RNA) where: Base-Base interactions energy: -368.400 where: short stacking energy: -136.099 Base-Backbone interact. energy: 3.136 local terms energy: -145.453852 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -502.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.018181 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.127 local terms energy: -126.382496 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -479.271481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.458995 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -135.240 Base-Backbone interact. energy: 1.277 local terms energy: -127.012359 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -616.046601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.046601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.449045 (E_RNA) where: Base-Base interactions energy: -447.309 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.041 local terms energy: -169.099018 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.712991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.933652 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.000 local terms energy: -164.707748 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -599.138175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.428796 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.044 local terms energy: -166.170425 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -593.383552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129969 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -163.742356 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -519.869986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.869986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984872 (E_RNA) where: Base-Base interactions energy: -383.186 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.232 local terms energy: -138.567295 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 2.115 (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: 426 Temperature: 1.150000 Total energy: -578.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220329 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.313 local terms energy: -152.778315 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.493 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -506.425070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.499463 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.597 local terms energy: -124.369245 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -499.165122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.733183 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -144.591 Base-Backbone interact. energy: 0.581 local terms energy: -119.412017 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -491.092651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.092651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416023 (E_RNA) where: Base-Base interactions energy: -369.495 where: short stacking energy: -135.946 Base-Backbone interact. energy: 4.301 local terms energy: -127.222617 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -495.992487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.992487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.732385 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -137.473 Base-Backbone interact. energy: -0.197 local terms energy: -134.820404 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -38.428 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -608.733505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.733505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.853060 (E_RNA) where: Base-Base interactions energy: -448.860 where: short stacking energy: -176.634 Base-Backbone interact. energy: -0.007 local terms energy: -159.985990 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -601.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077249 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.286 local terms energy: -162.942039 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.931 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: 427 Temperature: 1.000000 Total energy: -590.450896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.700610 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.391446 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -594.493067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196329 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.124 local terms energy: -158.827340 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -528.703438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.345637 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.604 local terms energy: -137.738393 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.921719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262280 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.169 local terms energy: -156.788215 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -515.565138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.565138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531418 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -142.501 Base-Backbone interact. energy: 1.455 local terms energy: -134.624873 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -506.826154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.826154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.535295 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.561 local terms energy: -128.551013 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -499.664717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.664717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.095809 (E_RNA) where: Base-Base interactions energy: -365.998 where: short stacking energy: -124.183 Base-Backbone interact. energy: -0.167 local terms energy: -135.931176 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -505.477394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458379 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -139.392 Base-Backbone interact. energy: 2.818 local terms energy: -125.275517 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -611.496012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683324 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.156 local terms energy: -171.879598 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -51.173 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -601.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.345056 (E_RNA) where: Base-Base interactions energy: -443.852 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.000 local terms energy: -158.492713 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.690 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.444824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.444824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721793 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.001 local terms energy: -153.947627 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -49.550 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: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -589.997511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.416651 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.156 local terms energy: -152.489306 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.490587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.490587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.634223 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.000 local terms energy: -153.091210 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.082 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -538.445336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.839674 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -156.746 Base-Backbone interact. energy: 0.871 local terms energy: -129.224837 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -517.471019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.471019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333376 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -142.159 Base-Backbone interact. energy: 3.172 local terms energy: -135.885768 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -501.784470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.784470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772431 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.895 local terms energy: -134.288350 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -514.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.255325 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -141.954 Base-Backbone interact. energy: -1.949 local terms energy: -133.856760 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -475.982653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.420866 (E_RNA) where: Base-Base interactions energy: -354.387 where: short stacking energy: -126.998 Base-Backbone interact. energy: -0.104 local terms energy: -125.929793 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 4.438 (S_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: 429 Temperature: 0.900000 Total energy: -607.637061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338674 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.007 local terms energy: -163.537764 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -608.002720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.121655 (E_RNA) where: Base-Base interactions energy: -452.898 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.123 local terms energy: -155.100816 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.480 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -591.499358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.499358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673856 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.004 local terms energy: -165.982519 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -592.588850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999728 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.414 local terms energy: -161.530889 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.996 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -594.693802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148977 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.000 local terms energy: -160.328912 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -535.118240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012410 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -146.007 Base-Backbone interact. energy: 0.003 local terms energy: -150.369048 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -40.254 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -530.861693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.861693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356764 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.822 local terms energy: -130.612975 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -503.520231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.520231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.442781 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.966 local terms energy: -126.473999 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -514.046644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.046644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570731 (E_RNA) where: Base-Base interactions energy: -393.091 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.338 local terms energy: -121.141945 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -40.246 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -486.316646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.316646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.636270 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -132.976 Base-Backbone interact. energy: 1.962 local terms energy: -116.880360 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -609.167825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.521101 (E_RNA) where: Base-Base interactions energy: -446.153 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.122 local terms energy: -163.246059 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -597.435446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641877 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -155.594421 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.246 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -603.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524380 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.002 local terms energy: -161.754512 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.712967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860818 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.279 local terms energy: -153.687530 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.385013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803192 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.001 local terms energy: -148.910389 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -517.524052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.811219 (E_RNA) where: Base-Base interactions energy: -388.245 where: short stacking energy: -146.071 Base-Backbone interact. energy: 0.036 local terms energy: -130.602413 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -520.412359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.012044 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -142.282 Base-Backbone interact. energy: -1.983 local terms energy: -138.197390 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -41.243 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -532.775516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.775516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583596 (E_RNA) where: Base-Base interactions energy: -387.197 where: short stacking energy: -146.335 Base-Backbone interact. energy: 0.482 local terms energy: -146.868981 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.759 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -496.427937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.427937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.932350 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -137.048 Base-Backbone interact. energy: 0.102 local terms energy: -122.212675 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -496.907213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.648513 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.270 local terms energy: -127.713048 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -614.961027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.961027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.977994 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.002 local terms energy: -169.732009 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -602.270751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.270751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585872 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -161.775261 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.538 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: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -596.621499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.621499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000697 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.122 local terms energy: -165.056524 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.163638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671539 (E_RNA) where: Base-Base interactions energy: -436.388 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.001 local terms energy: -154.282124 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -46.339 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -580.070693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748268 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.174 local terms energy: -152.690144 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -539.859075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193417 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.808 local terms energy: -132.221866 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.044 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -518.528705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867710 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -143.821 Base-Backbone interact. energy: 1.932 local terms energy: -139.672815 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -38.860 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: 431 Temperature: 1.250000 Total energy: -525.591463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.591463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.382275 (E_RNA) where: Base-Base interactions energy: -385.080 where: short stacking energy: -144.179 Base-Backbone interact. energy: -1.236 local terms energy: -140.065806 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -42.250 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -504.417320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.417320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.927079 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -139.515 Base-Backbone interact. energy: 5.791 local terms energy: -129.907735 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -498.616458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.616458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.192745 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -131.394 Base-Backbone interact. energy: -0.109 local terms energy: -131.940561 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -614.139378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.139378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.244087 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -166.768518 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.244 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -607.107542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.107542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257431 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.004 local terms energy: -160.394029 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -597.951533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204753 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.000 local terms energy: -161.798008 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -594.611024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904138 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.001 local terms energy: -157.327753 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -588.303099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.303099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.473024 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.000 local terms energy: -148.555724 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -47.908 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: 432 Temperature: 1.150000 Total energy: -535.274003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.274003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494881 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.440 local terms energy: -127.689882 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -37.548 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -530.720796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039955 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -149.348 Base-Backbone interact. energy: 2.028 local terms energy: -133.335724 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -533.992665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839751 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -150.262 Base-Backbone interact. energy: 0.252 local terms energy: -135.413259 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -518.061253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.061253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.045576 (E_RNA) where: Base-Base interactions energy: -385.814 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.928 local terms energy: -132.303239 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -476.531055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.531055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.775348 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -125.299 Base-Backbone interact. energy: 1.775 local terms energy: -128.270859 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -37.599 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -615.475652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.475652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.980891 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.009 local terms energy: -168.440229 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -606.051388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275264 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.001 local terms energy: -160.790609 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -598.184669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352179 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.082 local terms energy: -157.030371 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -46.816 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -585.663795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.998418 (E_RNA) where: Base-Base interactions energy: -451.335 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.008 local terms energy: -134.655951 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.186636 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.001 local terms energy: -156.953906 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.550 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -539.884497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221250 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -145.110 Base-Backbone interact. energy: 0.992 local terms energy: -135.796562 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -518.707216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.707216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.946658 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -139.893 Base-Backbone interact. energy: -0.796 local terms energy: -130.933216 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -515.117362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.117362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.183749 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -149.294 Base-Backbone interact. energy: 1.040 local terms energy: -135.156609 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -513.167815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.167815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.005812 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -145.517 Base-Backbone interact. energy: 1.158 local terms energy: -129.448945 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -492.857017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.857017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.570097 (E_RNA) where: Base-Base interactions energy: -364.340 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.061 local terms energy: -132.168963 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -612.065813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.065813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.559257 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -173.038793 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -52.078 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: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -610.395581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.395581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602756 (E_RNA) where: Base-Base interactions energy: -449.733 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.005 local terms energy: -160.863882 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -51.295 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: 434 Temperature: 1.000000 Total energy: -584.783345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.012451 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -168.294 Base-Backbone interact. energy: 2.138 local terms energy: -150.425490 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -45.799 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -597.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449248 (E_RNA) where: Base-Base interactions energy: -440.354 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.267 local terms energy: -157.828716 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.026 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -597.342690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.342690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029740 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.004 local terms energy: -163.571268 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -530.237732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.344515 (E_RNA) where: Base-Base interactions energy: -390.556 where: short stacking energy: -147.854 Base-Backbone interact. energy: 4.018 local terms energy: -144.806768 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -522.659255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.659255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829723 (E_RNA) where: Base-Base interactions energy: -385.912 where: short stacking energy: -142.708 Base-Backbone interact. energy: 1.306 local terms energy: -138.224105 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -523.928881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896663 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -136.586 Base-Backbone interact. energy: 0.119 local terms energy: -136.453314 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -503.510306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473917 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -138.586 Base-Backbone interact. energy: 0.318 local terms energy: -140.806939 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -497.175229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.175229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622496 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -141.411 Base-Backbone interact. energy: -0.377 local terms energy: -119.113664 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.999825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.999825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646376 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.041 local terms energy: -165.985511 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -52.405 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.563347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.563347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107529 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.157 local terms energy: -164.320618 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.396 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: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -592.271898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618917 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.216 local terms energy: -153.325252 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.347 (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: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.145832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477819 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.002 local terms energy: -162.080796 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.279 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: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.632946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820281 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.009 local terms energy: -138.418234 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -47.424 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -539.062810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521741 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -149.550 Base-Backbone interact. energy: -1.058 local terms energy: -134.855731 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -36.837 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -541.779521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.779521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866670 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -150.704 Base-Backbone interact. energy: 5.171 local terms energy: -138.427279 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -42.900 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -513.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813024 (E_RNA) where: Base-Base interactions energy: -389.013 where: short stacking energy: -142.607 Base-Backbone interact. energy: -1.032 local terms energy: -124.768591 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -36.830 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: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -492.643042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.178359 (E_RNA) where: Base-Base interactions energy: -367.311 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.018 local terms energy: -127.226854 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -481.017959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.819935 (E_RNA) where: Base-Base interactions energy: -363.691 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.789 local terms energy: -117.339851 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -33.340 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -615.863219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.863219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.001870 (E_RNA) where: Base-Base interactions energy: -452.118 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.156 local terms energy: -163.728261 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -51.624 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: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.323460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.489806 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.216 local terms energy: -158.197166 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -601.846630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.846630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274507 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.002 local terms energy: -161.043903 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.347 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -587.003597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232768 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.003 local terms energy: -157.111840 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.102 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -579.335725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413039 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.001 local terms energy: -145.210498 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -46.988 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: 436 Temperature: 1.150000 Total energy: -542.510653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.510653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.204630 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.855 local terms energy: -142.252640 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.414 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -525.318720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.318720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.665739 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.276 local terms energy: -131.506085 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.515 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -529.375360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.375360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013325 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -139.503 Base-Backbone interact. energy: 2.602 local terms energy: -144.871016 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -509.301214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.301214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118973 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -141.934 Base-Backbone interact. energy: 2.309 local terms energy: -126.748982 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -473.491798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.491798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692972 (E_RNA) where: Base-Base interactions energy: -352.447 where: short stacking energy: -128.025 Base-Backbone interact. energy: 2.047 local terms energy: -126.293443 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.201 (S_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: 437 Temperature: 0.900000 Total energy: -608.606355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.606355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673063 (E_RNA) where: Base-Base interactions energy: -440.800 where: short stacking energy: -169.470 Base-Backbone interact. energy: -0.286 local terms energy: -167.587210 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -601.610672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978420 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.041 local terms energy: -156.742655 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -598.556347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193995 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -168.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.960071 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.483913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.483913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386072 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -176.869 Base-Backbone interact. energy: -0.002 local terms energy: -148.476113 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.085 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -583.501337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803985 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.000 local terms energy: -153.240119 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -538.783182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.035260 (E_RNA) where: Base-Base interactions energy: -406.350 where: short stacking energy: -149.548 Base-Backbone interact. energy: 3.386 local terms energy: -137.071661 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.926 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -541.282551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.767504 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.347 local terms energy: -138.163415 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -517.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142982 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -140.485 Base-Backbone interact. energy: 0.957 local terms energy: -145.130291 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 3.800 (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: 437 Temperature: 1.300000 Total energy: -509.719197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.145927 (E_RNA) where: Base-Base interactions energy: -379.232 where: short stacking energy: -137.823 Base-Backbone interact. energy: 1.453 local terms energy: -132.367074 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.082 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: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -469.131481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.131481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016660 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -129.411 Base-Backbone interact. energy: 2.262 local terms energy: -136.110918 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.959378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.959378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.244570 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.002 local terms energy: -167.336947 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.919 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.918988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.918988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.214504 (E_RNA) where: Base-Base interactions energy: -448.584 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.295 local terms energy: -155.240145 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -595.523173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.714489 (E_RNA) where: Base-Base interactions energy: -448.077 where: short stacking energy: -175.604 Base-Backbone interact. energy: -0.001 local terms energy: -147.636384 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -588.731671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.731671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871047 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.010 local terms energy: -153.153341 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -588.879592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508444 (E_RNA) where: Base-Base interactions energy: -440.648 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.003 local terms energy: -148.943472 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -547.339900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.681885 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -151.247 Base-Backbone interact. energy: -1.083 local terms energy: -141.386835 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -505.128248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.128248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.615735 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.543 local terms energy: -132.763907 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -529.109755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.153640 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -147.593 Base-Backbone interact. energy: 1.285 local terms energy: -140.772135 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -477.585436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.585436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324075 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -134.234 Base-Backbone interact. energy: 0.756 local terms energy: -124.424037 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.739 (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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -496.549249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.549249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.967378 (E_RNA) where: Base-Base interactions energy: -371.512 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.227 local terms energy: -125.228607 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.421909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095486 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.000 local terms energy: -167.089831 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -614.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553942 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.000 local terms energy: -167.188903 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.782 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -598.898928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370514 (E_RNA) where: Base-Base interactions energy: -451.483 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.044 local terms energy: -149.489411 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -585.964301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.964301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541140 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.002 local terms energy: -156.444037 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -584.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.247432 (E_RNA) where: Base-Base interactions energy: -428.092 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.002 local terms energy: -156.153259 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -536.806667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.806667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983016 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -150.046 Base-Backbone interact. energy: 3.762 local terms energy: -142.812073 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -519.542155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.542155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173293 (E_RNA) where: Base-Base interactions energy: -392.052 where: short stacking energy: -144.491 Base-Backbone interact. energy: -0.459 local terms energy: -127.662804 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -515.479644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.479644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449072 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -142.726 Base-Backbone interact. energy: 0.140 local terms energy: -134.873614 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -474.288506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.985117 (E_RNA) where: Base-Base interactions energy: -363.618 where: short stacking energy: -129.195 Base-Backbone interact. energy: -0.075 local terms energy: -116.291724 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -493.983259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.983259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.760736 (E_RNA) where: Base-Base interactions energy: -367.443 where: short stacking energy: -131.670 Base-Backbone interact. energy: 0.090 local terms energy: -127.407640 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -37.141 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -624.954813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.954813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.468406 (E_RNA) where: Base-Base interactions energy: -455.327 where: short stacking energy: -174.505 Base-Backbone interact. energy: -0.000 local terms energy: -170.140869 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -611.727099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.727099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993525 (E_RNA) where: Base-Base interactions energy: -449.266 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.411 local terms energy: -162.316780 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -592.249471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.249471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794977 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.041 local terms energy: -151.315567 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -591.816170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.816170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.983848 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.022 local terms energy: -158.554754 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -590.577903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770253 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.001 local terms energy: -155.315020 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -544.439879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.618462 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -151.173 Base-Backbone interact. energy: -2.066 local terms energy: -143.202415 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -519.520279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.712551 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -135.321 Base-Backbone interact. energy: -0.506 local terms energy: -134.548056 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -39.383 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -520.708662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.708662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.549312 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -138.250 Base-Backbone interact. energy: 0.058 local terms energy: -129.907776 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -513.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.095780 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -145.111 Base-Backbone interact. energy: 2.021 local terms energy: -135.505479 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -478.100124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.100124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451905 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -142.353 Base-Backbone interact. energy: 0.170 local terms energy: -109.657713 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -622.065245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.218591 (E_RNA) where: Base-Base interactions energy: -451.197 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.212 local terms energy: -170.809558 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.253 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -594.918260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192064 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.008 local terms energy: -158.371273 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.169 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -599.572022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814598 (E_RNA) where: Base-Base interactions energy: -435.504 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -164.309778 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.366 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.125772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276599 (E_RNA) where: Base-Base interactions energy: -443.920 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.002 local terms energy: -140.265734 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -588.218324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567365 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.125 local terms energy: -152.101403 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.015 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: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -533.595851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.595851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976853 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -145.166 Base-Backbone interact. energy: -1.011 local terms energy: -130.078125 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -521.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577811 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.582 local terms energy: -121.492529 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -523.578513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.578513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.367081 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -148.064 Base-Backbone interact. energy: 3.709 local terms energy: -141.524630 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -494.980581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051895 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -137.865 Base-Backbone interact. energy: 3.078 local terms energy: -116.414463 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -470.196290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.196290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832205 (E_RNA) where: Base-Base interactions energy: -352.561 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.659 local terms energy: -121.611949 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -610.268311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.530687 (E_RNA) where: Base-Base interactions energy: -450.197 where: short stacking energy: -175.341 Base-Backbone interact. energy: -0.004 local terms energy: -160.329703 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.851683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005367 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.042 local terms energy: -149.566592 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -600.969767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.969767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.381423 (E_RNA) where: Base-Base interactions energy: -440.309 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.000 local terms energy: -161.071819 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -580.879407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.879407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267798 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.008 local terms energy: -151.143486 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -587.615281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.615281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681741 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.003 local terms energy: -157.416151 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -537.337160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552962 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -152.114 Base-Backbone interact. energy: 0.391 local terms energy: -134.094602 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -515.691176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.359826 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.353 local terms energy: -133.596258 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 2.669 (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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -510.604258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.604258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.960508 (E_RNA) where: Base-Base interactions energy: -380.607 where: short stacking energy: -138.120 Base-Backbone interact. energy: -1.297 local terms energy: -130.057097 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -516.739719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.739719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525733 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -137.477 Base-Backbone interact. energy: 2.373 local terms energy: -129.865293 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -476.318743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.318743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.510653 (E_RNA) where: Base-Base interactions energy: -353.585 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.505 local terms energy: -125.420600 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 3.192 (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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -613.041387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.041387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.291295 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -175.084 Base-Backbone interact. energy: -0.575 local terms energy: -164.111235 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -609.205673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.205673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518411 (E_RNA) where: Base-Base interactions energy: -446.643 where: short stacking energy: -176.160 Base-Backbone interact. energy: -0.002 local terms energy: -162.873502 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -599.720639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.925238 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.000 local terms energy: -160.007734 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -586.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031939 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.006 local terms energy: -151.961416 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -567.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995455 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.192 local terms energy: -138.765147 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -47.364 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -538.486898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018264 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -151.356 Base-Backbone interact. energy: 4.848 local terms energy: -129.734135 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.437 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: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -526.503217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.763583 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -140.860 Base-Backbone interact. energy: 0.574 local terms energy: -145.963763 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -523.223396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.223396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.239369 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -145.632 Base-Backbone interact. energy: 1.565 local terms energy: -138.793423 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -494.810160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.665267 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -143.678 Base-Backbone interact. energy: 4.501 local terms energy: -116.377951 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 2.855 (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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -472.789721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.789721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.015768 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -132.280 Base-Backbone interact. energy: 0.705 local terms energy: -124.070465 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.481734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.481734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.973042 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.041 local terms energy: -165.991830 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -601.697719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.843306 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.130 local terms energy: -162.250908 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407372 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.366 local terms energy: -157.655303 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -50.693 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: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364387 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.332 local terms energy: -157.583367 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -574.599315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.917522 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.050 local terms energy: -149.805470 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -527.017001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.197424 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -144.220 Base-Backbone interact. energy: 0.256 local terms energy: -133.566073 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -526.040601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.040601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909290 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -150.596 Base-Backbone interact. energy: 2.935 local terms energy: -131.129354 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -519.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.421549 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -141.953 Base-Backbone interact. energy: 0.605 local terms energy: -136.726459 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -41.547 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -505.178771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.178771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.397543 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.310 local terms energy: -128.411899 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -472.153785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.153785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.244840 (E_RNA) where: Base-Base interactions energy: -363.991 where: short stacking energy: -130.358 Base-Backbone interact. energy: 3.809 local terms energy: -117.062212 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -34.841 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -615.355438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.355438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.477869 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.211682 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -607.613342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947060 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.290 local terms energy: -164.519239 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.814 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -585.351461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.351461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.459079 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.049 local terms energy: -152.924010 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -586.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985658 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.042 local terms energy: -156.541001 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -50.018 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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -572.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.549076 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.003 local terms energy: -141.346429 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -532.419579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.372322 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -144.998 Base-Backbone interact. energy: -1.480 local terms energy: -140.092754 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -41.535 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: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -541.686306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.163019 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -146.796 Base-Backbone interact. energy: 0.783 local terms energy: -144.960380 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -533.057809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.396642 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -145.102 Base-Backbone interact. energy: 2.247 local terms energy: -131.258198 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -40.539 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -503.034424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.034424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.077059 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -142.145 Base-Backbone interact. energy: 1.731 local terms energy: -127.314056 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -34.756 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -476.785149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794064 (E_RNA) where: Base-Base interactions energy: -360.639 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.224 local terms energy: -117.931576 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.182918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.182918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.494473 (E_RNA) where: Base-Base interactions energy: -452.828 where: short stacking energy: -175.377 Base-Backbone interact. energy: -0.002 local terms energy: -156.664209 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -50.598 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -601.783255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.783255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.254280 (E_RNA) where: Base-Base interactions energy: -447.476 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.000 local terms energy: -155.964671 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.867081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.199721 (E_RNA) where: Base-Base interactions energy: -442.415 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.000 local terms energy: -158.203616 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -572.730277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210065 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.002 local terms energy: -143.581250 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -49.836 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -585.152206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274317 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.002 local terms energy: -157.437547 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -521.416114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.416114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021599 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -143.539 Base-Backbone interact. energy: 1.774 local terms energy: -143.374619 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -525.106088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.305652 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -151.423 Base-Backbone interact. energy: -0.181 local terms energy: -131.177952 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -525.819959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716521 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -147.816 Base-Backbone interact. energy: 1.461 local terms energy: -132.538256 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -523.758267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.758267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799493 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -149.554 Base-Backbone interact. energy: 0.254 local terms energy: -128.508442 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -466.082548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.082548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.062428 (E_RNA) where: Base-Base interactions energy: -349.692 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.215 local terms energy: -120.155081 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 3.980 (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: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -617.182175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.182175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.527334 (E_RNA) where: Base-Base interactions energy: -458.559 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.002 local terms energy: -158.966776 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -593.704065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.704065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024622 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.000 local terms energy: -154.429696 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -602.138465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.138465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621983 (E_RNA) where: Base-Base interactions energy: -447.387 where: short stacking energy: -177.106 Base-Backbone interact. energy: -0.240 local terms energy: -155.598627 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -587.132675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560232 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.000 local terms energy: -151.997265 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -555.493287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.925988 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.072 local terms energy: -135.211499 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -47.306 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -535.223628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.950717 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -149.958 Base-Backbone interact. energy: 1.569 local terms energy: -140.879553 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -513.609066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.711879 (E_RNA) where: Base-Base interactions energy: -369.619 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.816 local terms energy: -146.276639 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -529.266795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446549 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -139.140 Base-Backbone interact. energy: 0.682 local terms energy: -143.949781 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -495.047840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.047840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425405 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.975 local terms energy: -122.612091 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 2.378 (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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -476.503153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.503153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.023076 (E_RNA) where: Base-Base interactions energy: -363.106 where: short stacking energy: -129.375 Base-Backbone interact. energy: 2.639 local terms energy: -116.556157 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -39.101 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -617.036893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.036893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.277455 (E_RNA) where: Base-Base interactions energy: -446.308 where: short stacking energy: -176.218 Base-Backbone interact. energy: -0.084 local terms energy: -170.885320 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -52.562 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -598.279953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752101 (E_RNA) where: Base-Base interactions energy: -446.360 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.003 local terms energy: -152.388867 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -606.955529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.955529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.339499 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.994031 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -49.663 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -583.837798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175387 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.243 local terms energy: -153.548065 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -568.599499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.599499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374562 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.127 local terms energy: -148.803135 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.441 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -534.136772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.546399 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -155.099 Base-Backbone interact. energy: 2.323 local terms energy: -133.472654 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -528.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807370 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -131.454 Base-Backbone interact. energy: 1.462 local terms energy: -145.401642 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -505.358421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.959721 (E_RNA) where: Base-Base interactions energy: -373.975 where: short stacking energy: -134.271 Base-Backbone interact. energy: -1.032 local terms energy: -132.952074 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -474.002094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.002094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.873694 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -127.292 Base-Backbone interact. energy: 1.974 local terms energy: -121.669147 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -474.004766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568316 (E_RNA) where: Base-Base interactions energy: -343.208 where: short stacking energy: -113.186 Base-Backbone interact. energy: -1.027 local terms energy: -134.333087 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -602.389394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.389394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798081 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.003 local terms energy: -160.170835 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.083 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -603.275267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.275267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390458 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.000 local terms energy: -161.299334 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.728 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: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -592.609105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832400 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.006 local terms energy: -160.674657 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -582.472046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.472046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681392 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.003 local terms energy: -158.533852 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.193609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061426 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.001 local terms energy: -148.239426 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -532.114717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820475 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.502 local terms energy: -134.961013 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -537.055914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.055914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.023579 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.939 local terms energy: -131.119385 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -490.020928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.372962 (E_RNA) where: Base-Base interactions energy: -363.782 where: short stacking energy: -133.511 Base-Backbone interact. energy: 0.239 local terms energy: -128.829972 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -496.046005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612161 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -133.048 Base-Backbone interact. energy: -0.692 local terms energy: -131.203073 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 7.566 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -479.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.750361 (E_RNA) where: Base-Base interactions energy: -367.092 where: short stacking energy: -127.042 Base-Backbone interact. energy: 2.959 local terms energy: -120.617845 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 5.316 (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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -623.048027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.048027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.220573 (E_RNA) where: Base-Base interactions energy: -454.697 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.156 local terms energy: -169.124578 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -612.604198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.604198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.619946 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.576 local terms energy: -166.940520 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -602.031292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.364409 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.002 local terms energy: -162.934132 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -578.942739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.942739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.921959 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.130 local terms energy: -151.836095 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -581.162954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340565 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.006 local terms energy: -145.086119 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.331 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: 450 Temperature: 1.150000 Total energy: -528.627202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.627202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824163 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -151.289 Base-Backbone interact. energy: -1.001 local terms energy: -126.991109 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -39.728 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -527.761113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.761113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.559553 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -147.380 Base-Backbone interact. energy: -1.348 local terms energy: -132.825891 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -507.937446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.689612 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -146.070 Base-Backbone interact. energy: 1.237 local terms energy: -123.190788 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -493.673867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.673867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.713731 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -140.977 Base-Backbone interact. energy: -0.773 local terms energy: -121.533701 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -496.459747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.459747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467797 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.811 local terms energy: -134.835310 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 4.008 (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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -612.983144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.983144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.490262 (E_RNA) where: Base-Base interactions energy: -460.175 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.002 local terms energy: -154.014565 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -608.038242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.381674 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.009 local terms energy: -161.202888 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -50.270 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -600.662722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772619 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.171 local terms energy: -157.305720 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -51.062 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -585.986758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261410 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.008 local terms energy: -156.574391 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -570.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274579 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -163.061 Base-Backbone interact. energy: 1.040 local terms energy: -140.513132 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -47.651 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -547.423565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.423565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714724 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -151.919 Base-Backbone interact. energy: 0.882 local terms energy: -141.049625 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -535.386496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.386496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335218 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -145.296 Base-Backbone interact. energy: -0.646 local terms energy: -147.021409 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -513.763803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771046 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -138.338 Base-Backbone interact. energy: 1.254 local terms energy: -132.267744 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -479.377588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.377588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611930 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -144.851 Base-Backbone interact. energy: 1.928 local terms energy: -115.526721 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -499.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.030828 (E_RNA) where: Base-Base interactions energy: -370.509 where: short stacking energy: -132.476 Base-Backbone interact. energy: 0.969 local terms energy: -130.491265 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -621.557081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.557081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.921722 (E_RNA) where: Base-Base interactions energy: -456.476 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.156 local terms energy: -165.289936 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -607.245063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417584 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.010 local terms energy: -163.238890 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -597.881005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.881005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179417 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.003 local terms energy: -155.943457 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -590.914136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.125970 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.247 local terms energy: -152.176715 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -49.087 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -567.794264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277745 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.025 local terms energy: -148.525544 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -548.548716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.115079 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.239 local terms energy: -141.372411 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -520.124222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.124222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410630 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -143.643 Base-Backbone interact. energy: 1.181 local terms energy: -133.506453 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.730 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: 452 Temperature: 1.250000 Total energy: -520.155026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245136 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -149.667 Base-Backbone interact. energy: 1.859 local terms energy: -125.209445 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -501.640332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.640332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.127159 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -143.162 Base-Backbone interact. energy: 2.840 local terms energy: -127.036067 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -499.983877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.983877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.752338 (E_RNA) where: Base-Base interactions energy: -383.257 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.026 local terms energy: -117.469703 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -37.810 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: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -617.764477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.764477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.120001 (E_RNA) where: Base-Base interactions energy: -449.384 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -168.734887 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -608.762634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.762634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292400 (E_RNA) where: Base-Base interactions energy: -449.869 where: short stacking energy: -169.084 Base-Backbone interact. energy: -0.006 local terms energy: -159.417736 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -596.601458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943876 (E_RNA) where: Base-Base interactions energy: -439.898 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.006 local terms energy: -157.039094 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -592.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197891 (E_RNA) where: Base-Base interactions energy: -442.349 where: short stacking energy: -171.720 Base-Backbone interact. energy: -0.042 local terms energy: -150.806756 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -575.702072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.171125 (E_RNA) where: Base-Base interactions energy: -422.647 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.040 local terms energy: -153.484213 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -528.912721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.912721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679998 (E_RNA) where: Base-Base interactions energy: -400.348 where: short stacking energy: -148.312 Base-Backbone interact. energy: 2.298 local terms energy: -132.522311 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -522.347046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.347046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.735225 (E_RNA) where: Base-Base interactions energy: -399.348 where: short stacking energy: -146.853 Base-Backbone interact. energy: 1.248 local terms energy: -124.635191 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -37.868 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -493.425053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.425053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.383489 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -135.212 Base-Backbone interact. energy: 0.754 local terms energy: -127.933644 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -523.677495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.677495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.207406 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -144.519 Base-Backbone interact. energy: -0.511 local terms energy: -131.682141 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -37.503 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -485.432269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.432269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.136962 (E_RNA) where: Base-Base interactions energy: -365.978 where: short stacking energy: -136.134 Base-Backbone interact. energy: 1.582 local terms energy: -121.741247 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.221 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -613.140662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.140662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.411246 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.001 local terms energy: -166.658232 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.971 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: 454 Temperature: 0.950000 Total energy: -600.665937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841114 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.012 local terms energy: -159.852825 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -598.279968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852657 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.075 local terms energy: -163.792071 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.375 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: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -588.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568228 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -154.687330 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.701 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -529.398748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.398748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282677 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -139.694 Base-Backbone interact. energy: 0.334 local terms energy: -141.336927 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -566.822884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652779 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.218 local terms energy: -149.312563 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -523.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.514582 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -144.411 Base-Backbone interact. energy: 0.349 local terms energy: -128.244249 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -495.873953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.873953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521071 (E_RNA) where: Base-Base interactions energy: -378.203 where: short stacking energy: -134.619 Base-Backbone interact. energy: 1.727 local terms energy: -122.044825 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -505.467402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.467402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234929 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -138.807 Base-Backbone interact. energy: -1.374 local terms energy: -143.464219 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -509.070818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.070818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.805120 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -135.845 Base-Backbone interact. energy: 0.824 local terms energy: -122.769425 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -617.022331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.022331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.412935 (E_RNA) where: Base-Base interactions energy: -460.756 where: short stacking energy: -179.049 Base-Backbone interact. energy: -0.001 local terms energy: -156.655409 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -604.808814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.808814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089215 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.123 local terms energy: -162.470448 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -600.072749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247129 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.241 local terms energy: -162.040470 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -590.852158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360525 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.020 local terms energy: -153.485171 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -47.055 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -531.545150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.545150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.216658 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -145.966 Base-Backbone interact. energy: 0.699 local terms energy: -132.037713 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -568.668288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126825 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.188 local terms energy: -143.895279 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -47.714 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -531.549543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.549543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.026054 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -145.135 Base-Backbone interact. energy: 0.583 local terms energy: -149.683330 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -506.379534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.379534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.322767 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -138.998 Base-Backbone interact. energy: -0.587 local terms energy: -138.644476 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -499.627356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.495378 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -136.764 Base-Backbone interact. energy: 0.023 local terms energy: -131.076043 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -499.053989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423771 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.344 local terms energy: -126.320101 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -38.978 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: 456 Temperature: 0.900000 Total energy: -614.484236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.484236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.903836 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.000 local terms energy: -169.632917 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -613.090082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.090082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.517813 (E_RNA) where: Base-Base interactions energy: -448.226 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.000 local terms energy: -165.291206 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -51.312 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: 456 Temperature: 1.000000 Total energy: -595.923147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954291 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.240 local terms energy: -157.025341 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.595 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -596.529978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.529978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619241 (E_RNA) where: Base-Base interactions energy: -443.234 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.577 local terms energy: -152.808288 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.215 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -579.366851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.366851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.643277 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.401 local terms energy: -151.734193 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.159 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -539.281422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991596 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -151.804 Base-Backbone interact. energy: 0.939 local terms energy: -133.804641 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -513.040228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.040228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.716683 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -146.949 Base-Backbone interact. energy: 0.962 local terms energy: -125.150128 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -506.090137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.090137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.037994 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -136.802 Base-Backbone interact. energy: 1.876 local terms energy: -132.142173 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -496.724945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.326209 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -137.424 Base-Backbone interact. energy: -2.111 local terms energy: -128.522501 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -41.023 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: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -468.445553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.445553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.634854 (E_RNA) where: Base-Base interactions energy: -375.103 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.180 local terms energy: -99.352114 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -611.672660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.672660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.107057 (E_RNA) where: Base-Base interactions energy: -442.078 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.000 local terms energy: -170.028398 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -605.127997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.127997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203790 (E_RNA) where: Base-Base interactions energy: -446.117 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.006 local terms energy: -159.080847 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.891 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -598.502052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898372 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.043 local terms energy: -149.107478 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -596.977437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644644 (E_RNA) where: Base-Base interactions energy: -448.541 where: short stacking energy: -176.726 Base-Backbone interact. energy: -0.002 local terms energy: -149.101002 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -583.997523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.997523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421884 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.125 local terms energy: -157.854472 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -541.990001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.990001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.555733 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.133 local terms energy: -141.934334 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -520.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.631595 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -145.365 Base-Backbone interact. energy: 3.363 local terms energy: -125.381115 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -38.733 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -502.164299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956174 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -136.996 Base-Backbone interact. energy: 2.042 local terms energy: -129.808187 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -498.872553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.872553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787702 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.875 local terms energy: -127.225498 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -508.761232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.384610 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.683 local terms energy: -124.564525 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -39.287 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -615.577586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.577586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.748038 (E_RNA) where: Base-Base interactions energy: -449.795 where: short stacking energy: -173.503 Base-Backbone interact. energy: -0.004 local terms energy: -165.948540 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.132 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -606.663646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998460 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.042 local terms energy: -164.241411 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -600.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.024496 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.000 local terms energy: -160.751742 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.663 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -586.565704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.203162 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.000 local terms energy: -158.243969 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -540.636741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823435 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -154.438 Base-Backbone interact. energy: 1.809 local terms energy: -133.735193 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -578.688581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.688581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084594 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.240 local terms energy: -149.629764 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -520.740165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.223685 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -142.245 Base-Backbone interact. energy: 2.669 local terms energy: -141.396998 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.484 (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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -510.061408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532384 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -131.259 Base-Backbone interact. energy: 2.462 local terms energy: -141.562486 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -526.730869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160122 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -143.237 Base-Backbone interact. energy: 2.954 local terms energy: -134.310135 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.121 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -502.890079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.479870 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -144.516 Base-Backbone interact. energy: -1.053 local terms energy: -123.129392 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -617.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935034 (E_RNA) where: Base-Base interactions energy: -448.212 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.001 local terms energy: -169.721966 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -605.388121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.388121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329135 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.002 local terms energy: -167.107502 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -604.435286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.674551 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.616 local terms energy: -171.905982 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.646755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021727 (E_RNA) where: Base-Base interactions energy: -434.586 where: short stacking energy: -171.214 Base-Backbone interact. energy: -0.057 local terms energy: -154.378715 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -549.600024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.600024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.233378 (E_RNA) where: Base-Base interactions energy: -414.826 where: short stacking energy: -156.960 Base-Backbone interact. energy: 1.408 local terms energy: -137.768336 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -530.557989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.137123 (E_RNA) where: Base-Base interactions energy: -400.848 where: short stacking energy: -148.906 Base-Backbone interact. energy: 2.324 local terms energy: -134.613023 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -571.815563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.815563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029053 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.082 local terms energy: -148.198855 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -528.311522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.311522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.669748 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.799 local terms energy: -132.996585 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -510.942947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.942947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407407 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -141.623 Base-Backbone interact. energy: 3.398 local terms energy: -129.657995 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -497.969824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.969824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611784 (E_RNA) where: Base-Base interactions energy: -365.327 where: short stacking energy: -129.716 Base-Backbone interact. energy: 0.748 local terms energy: -137.033593 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -616.539384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.539384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.799019 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -174.676 Base-Backbone interact. energy: -0.122 local terms energy: -170.121195 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.318 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: 460 Temperature: 0.950000 Total energy: -608.564615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.564615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.670245 (E_RNA) where: Base-Base interactions energy: -446.540 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.129438 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -48.115 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: 460 Temperature: 1.000000 Total energy: -596.836608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272288 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.598 local terms energy: -157.747743 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.005 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -586.577461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.577461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787167 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.581 local terms energy: -150.899060 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -46.424 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -534.618260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.361000 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.139 local terms energy: -147.480581 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -534.518086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279913 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.541 local terms energy: -136.139047 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -583.846447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187535 (E_RNA) where: Base-Base interactions energy: -427.096 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.588 local terms energy: -156.504307 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.972 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: 460 Temperature: 1.250000 Total energy: -516.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.308027 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -141.918 Base-Backbone interact. energy: -1.196 local terms energy: -126.501492 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -503.677454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.677454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168885 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -146.371 Base-Backbone interact. energy: 0.173 local terms energy: -122.333724 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -38.478 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: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -511.541317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.541317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.946551 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -142.499 Base-Backbone interact. energy: 5.424 local terms energy: -128.026354 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -612.683710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.683710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.720413 (E_RNA) where: Base-Base interactions energy: -453.979 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.124 local terms energy: -158.617301 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.913 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -601.939976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.939976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142547 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.000 local terms energy: -159.363032 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.942 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -606.065317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.065317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334660 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.001 local terms energy: -164.422866 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.327 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: 461 Temperature: 1.050000 Total energy: -588.921688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344951 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -167.132 Base-Backbone interact. energy: 1.055 local terms energy: -162.852511 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -536.855703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.030145 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.099 local terms energy: -133.837683 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -37.064 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -573.538394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717677 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.007 local terms energy: -158.881767 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.265 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -521.406345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.406345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007718 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.663 local terms energy: -121.857630 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -510.255683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.255683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493061 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -145.814 Base-Backbone interact. energy: 4.003 local terms energy: -127.884545 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -500.875978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.875978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.178800 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -130.793 Base-Backbone interact. energy: 1.196 local terms energy: -134.747017 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -509.719832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.719832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.279383 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -138.585 Base-Backbone interact. energy: 1.126 local terms energy: -127.261772 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.099 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.745758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.745758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.209484 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.529 local terms energy: -167.173724 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -598.101894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188963 (E_RNA) where: Base-Base interactions energy: -447.039 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.002 local terms energy: -151.147906 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -601.914870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.129081 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.280 local terms energy: -167.452450 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -596.421940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.421940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574351 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.175 local terms energy: -158.731211 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.597 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -579.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060305 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.004 local terms energy: -152.317428 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.812 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: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -523.978744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.978744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932897 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -142.262 Base-Backbone interact. energy: -0.363 local terms energy: -135.061793 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -39.098 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -521.609607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.066904 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -141.341 Base-Backbone interact. energy: -1.524 local terms energy: -148.663283 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -512.019091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.620331 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -146.982 Base-Backbone interact. energy: -1.151 local terms energy: -126.687524 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -512.125171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.125171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872087 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -137.284 Base-Backbone interact. energy: -1.752 local terms energy: -128.719967 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -513.409171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.409171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.125750 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -146.892 Base-Backbone interact. energy: 1.616 local terms energy: -126.989397 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -42.169 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -609.986162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.986162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.248597 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.122 local terms energy: -164.766048 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -608.479150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.479150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.814925 (E_RNA) where: Base-Base interactions energy: -448.246 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.000 local terms energy: -160.567955 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.847774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.208485 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.165 local terms energy: -157.717590 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -596.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.779077 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.000 local terms energy: -164.644674 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -574.491030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.756720 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.001 local terms energy: -136.175499 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -523.495770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315895 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -149.244 Base-Backbone interact. energy: 7.216 local terms energy: -133.923255 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -39.537 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: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -535.789251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.789251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.634865 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -144.515 Base-Backbone interact. energy: 1.309 local terms energy: -136.664176 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -498.200830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.200830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.074359 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.346 local terms energy: -120.565686 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -498.405772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.405772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.685221 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -141.933 Base-Backbone interact. energy: 0.511 local terms energy: -132.213615 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -484.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.962939 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.596 local terms energy: -129.600499 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -607.856677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192304 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -159.769349 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -607.467531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.467531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.904813 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.000 local terms energy: -172.976453 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -51.500 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: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -596.486364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744896 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.279 local terms energy: -153.609115 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -598.378797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923890 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.587 local terms energy: -161.546912 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -547.118414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.118414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.806642 (E_RNA) where: Base-Base interactions energy: -408.220 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.482 local terms energy: -139.104165 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -577.327051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.926553 (E_RNA) where: Base-Base interactions energy: -422.094 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.004 local terms energy: -155.828676 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.064 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: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -535.364992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.732657 (E_RNA) where: Base-Base interactions energy: -401.902 where: short stacking energy: -151.472 Base-Backbone interact. energy: 7.515 local terms energy: -143.042372 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -499.615724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.615724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187474 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -143.569 Base-Backbone interact. energy: 0.053 local terms energy: -126.771015 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -510.199918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.199918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.083858 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.042 local terms energy: -135.654679 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -510.915530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.915530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.031260 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -145.999 Base-Backbone interact. energy: 1.058 local terms energy: -109.896459 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -611.862167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.937391 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.000 local terms energy: -169.076802 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -51.442 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: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -601.995466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.995466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291727 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.000 local terms energy: -157.563021 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -615.082272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.082272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.468548 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.001 local terms energy: -161.140989 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -596.141899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530458 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -175.546 Base-Backbone interact. energy: -0.003 local terms energy: -156.270952 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -547.620777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.620777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091273 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.708 local terms energy: -136.239978 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.078 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: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -568.097877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285051 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.007 local terms energy: -142.087136 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -533.294582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.294582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554880 (E_RNA) where: Base-Base interactions energy: -404.516 where: short stacking energy: -153.390 Base-Backbone interact. energy: 1.598 local terms energy: -130.812578 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -496.668963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.668963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.280931 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -132.397 Base-Backbone interact. energy: -0.160 local terms energy: -128.410921 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -503.861113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.861113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.982818 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -145.213 Base-Backbone interact. energy: -1.092 local terms energy: -118.266586 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 5.122 (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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -481.050703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.050703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439576 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -133.798 Base-Backbone interact. energy: 0.354 local terms energy: -111.270427 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -610.565822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858696 (E_RNA) where: Base-Base interactions energy: -452.030 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.000 local terms energy: -160.737252 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.543606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815182 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.002 local terms energy: -155.538813 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.908 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.107513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542918 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.005 local terms energy: -154.720548 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.269 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -595.521281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.818327 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -176.550 Base-Backbone interact. energy: -0.001 local terms energy: -150.615073 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.387 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: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -576.251268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.528956 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -161.537 Base-Backbone interact. energy: 1.083 local terms energy: -150.082920 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -48.145 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -535.750869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.750869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391581 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.924 local terms energy: -136.704586 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -39.180 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -523.428403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.428403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.285565 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -150.974 Base-Backbone interact. energy: 0.060 local terms energy: -136.534787 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -515.860742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.860742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690792 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -149.052 Base-Backbone interact. energy: 6.673 local terms energy: -130.253781 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -39.200 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -519.806273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.806273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.733165 (E_RNA) where: Base-Base interactions energy: -388.976 where: short stacking energy: -140.584 Base-Backbone interact. energy: -0.949 local terms energy: -131.808107 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -477.196664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.104767 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -133.631 Base-Backbone interact. energy: 4.854 local terms energy: -113.522151 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -616.062009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.220833 (E_RNA) where: Base-Base interactions energy: -447.078 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.123 local terms energy: -169.019655 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.740 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: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.184810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.184810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340537 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -171.367 Base-Backbone interact. energy: -0.000 local terms energy: -159.928971 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.437 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: 467 Temperature: 1.000000 Total energy: -604.472535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.472535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.924792 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.002 local terms energy: -158.398479 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -589.465464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.465464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683778 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.002 local terms energy: -161.673037 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -583.069394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192973 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.015 local terms energy: -156.885870 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -47.942 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -534.024690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.024690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378173 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.594 local terms energy: -131.575955 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -38.803 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -528.474159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.474159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.881257 (E_RNA) where: Base-Base interactions energy: -390.792 where: short stacking energy: -148.827 Base-Backbone interact. energy: -1.611 local terms energy: -136.478524 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -41.287 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -512.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709612 (E_RNA) where: Base-Base interactions energy: -380.592 where: short stacking energy: -143.452 Base-Backbone interact. energy: 1.824 local terms energy: -133.941498 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -498.091750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.091750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246772 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -138.497 Base-Backbone interact. energy: -0.137 local terms energy: -129.680287 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 5.155 (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: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -483.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045680 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -133.671 Base-Backbone interact. energy: 0.867 local terms energy: -121.639444 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -37.013 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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -610.436469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610477 (E_RNA) where: Base-Base interactions energy: -448.946 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -161.663613 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.984 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -595.663136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410374 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.069617 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.464500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972147 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.211 local terms energy: -163.473115 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -575.995775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277988 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.004 local terms energy: -153.417989 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.206 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: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -536.220257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.220257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693567 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -147.580 Base-Backbone interact. energy: 1.424 local terms energy: -134.154413 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -34.562 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -574.131180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465100 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -152.164442 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.960 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: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -530.708299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196312 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.426 local terms energy: -140.886357 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -499.590687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.590687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164867 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -141.682 Base-Backbone interact. energy: 5.472 local terms energy: -119.138248 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -38.220 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -499.973392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.973392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.614675 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.287 local terms energy: -136.338830 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -498.779427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.779427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.264179 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -141.998 Base-Backbone interact. energy: 0.522 local terms energy: -132.040240 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 6.485 (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: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -619.838165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.838165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.407675 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -175.594 Base-Backbone interact. energy: -0.291 local terms energy: -170.712742 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -603.358203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.358203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.487659 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.122 local terms energy: -165.772682 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.697 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -595.523849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982421 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.198 local terms energy: -162.492301 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.121650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361957 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -159.741 Base-Backbone interact. energy: 0.169 local terms energy: -150.277501 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.239 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -551.305414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972203 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -155.810 Base-Backbone interact. energy: 1.780 local terms energy: -135.087531 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -585.108183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.108183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.686532 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.003 local terms energy: -150.171107 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -51.319 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: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -510.393683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.393683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385231 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -142.334 Base-Backbone interact. energy: -1.938 local terms energy: -131.870359 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -517.265726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.863845 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.114 local terms energy: -139.053633 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -492.104846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.104846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881519 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -137.554 Base-Backbone interact. energy: 5.036 local terms energy: -125.006283 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -528.250533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.250533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.739015 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -151.249 Base-Backbone interact. energy: 2.771 local terms energy: -123.203694 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.831 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -613.267129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.267129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.468801 (E_RNA) where: Base-Base interactions energy: -445.460 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.291 local terms energy: -167.717809 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.142 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.221002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.389046 (E_RNA) where: Base-Base interactions energy: -446.226 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.014 local terms energy: -155.148778 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -585.036341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248850 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.279 local terms energy: -142.716097 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250607 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.002 local terms energy: -155.982045 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.949 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: 470 Temperature: 1.100000 Total energy: -589.791372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183231 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.168 local terms energy: -156.810637 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.595 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -531.198208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.198208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.171718 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -146.806 Base-Backbone interact. energy: -1.667 local terms energy: -131.892828 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -521.954097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.954097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.678543 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -149.840 Base-Backbone interact. energy: 0.620 local terms energy: -122.672357 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -522.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.726787 (E_RNA) where: Base-Base interactions energy: -391.186 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.323 local terms energy: -132.217744 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -514.503906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.503906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.282724 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -143.530 Base-Backbone interact. energy: 0.133 local terms energy: -128.003759 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.145 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -473.262179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.895748 (E_RNA) where: Base-Base interactions energy: -358.159 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.224 local terms energy: -120.667284 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -610.628094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763803 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.122 local terms energy: -163.578773 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.186 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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -608.076035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.076035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.192220 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.000 local terms energy: -162.055882 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -596.470599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534498 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.002 local terms energy: -160.370424 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -601.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808372 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.001 local terms energy: -164.065360 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -50.933 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -573.551496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131720 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -168.788 Base-Backbone interact. energy: 0.066 local terms energy: -141.856261 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -538.501189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.501189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996787 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.499 local terms energy: -138.681564 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -530.356512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.356512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817572 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -149.884 Base-Backbone interact. energy: 5.484 local terms energy: -146.809708 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 1.461 (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: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -518.634464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.288172 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -138.760 Base-Backbone interact. energy: 0.786 local terms energy: -135.260834 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -39.188 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -519.041653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.041653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499238 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -141.207 Base-Backbone interact. energy: -1.248 local terms energy: -132.471768 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -476.633578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.896210 (E_RNA) where: Base-Base interactions energy: -360.838 where: short stacking energy: -137.501 Base-Backbone interact. energy: 0.082 local terms energy: -118.430708 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -10.663 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.144818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.144818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.603551 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -173.728 Base-Backbone interact. energy: -0.122 local terms energy: -162.616695 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.520 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: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.671048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.671048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869310 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.360 local terms energy: -158.721019 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -585.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356981 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -154.721206 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -588.599431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758127 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.001 local terms energy: -149.056308 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -544.880999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346284 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -149.457 Base-Backbone interact. energy: 4.812 local terms energy: -146.450660 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -41.365 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -581.079255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855369 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.293 local terms energy: -147.569568 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -531.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511621 (E_RNA) where: Base-Base interactions energy: -394.588 where: short stacking energy: -141.203 Base-Backbone interact. energy: -1.409 local terms energy: -136.513836 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -512.772264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.772264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.208404 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -140.452 Base-Backbone interact. energy: 1.693 local terms energy: -139.109597 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -38.232 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: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -501.312786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.312786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.070057 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -138.710 Base-Backbone interact. energy: -1.258 local terms energy: -123.650354 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -34.987 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -478.716552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.716552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131052 (E_RNA) where: Base-Base interactions energy: -362.323 where: short stacking energy: -142.278 Base-Backbone interact. energy: 0.020 local terms energy: -117.828083 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.414 (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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -609.992782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.992782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.150241 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -173.789 Base-Backbone interact. energy: -0.002 local terms energy: -166.291184 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -52.333 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -595.275388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672848 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.412 local terms energy: -156.204116 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -592.319652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690593 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.156 local terms energy: -157.913222 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.110 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -599.318065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543878 (E_RNA) where: Base-Base interactions energy: -445.295 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.042 local terms energy: -154.453421 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -550.775067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190568 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.530 local terms energy: -138.149025 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -537.190032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.831335 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -156.601 Base-Backbone interact. energy: 0.225 local terms energy: -136.984555 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -42.999 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -565.446624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.446624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772230 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.421 local terms energy: -142.635963 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -515.034194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.034194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528101 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.535 local terms energy: -140.237838 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -522.640677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.640677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.462558 (E_RNA) where: Base-Base interactions energy: -389.871 where: short stacking energy: -137.653 Base-Backbone interact. energy: 1.459 local terms energy: -135.050601 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -474.038441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.038441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199627 (E_RNA) where: Base-Base interactions energy: -360.786 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.346 local terms energy: -118.308476 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.551308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.551308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.782284 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.003 local terms energy: -160.806007 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.855 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -600.173554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340612 (E_RNA) where: Base-Base interactions energy: -451.528 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.131 local terms energy: -148.682182 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.122 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -601.928855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554823 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.004 local terms energy: -164.396417 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -593.034384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624647 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.722 local terms energy: -158.130738 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -530.071353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.071353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300092 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.497 local terms energy: -114.728176 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -531.848482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.848482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.337472 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -148.472 Base-Backbone interact. energy: 1.042 local terms energy: -139.201015 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -574.024750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216107 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.578 local terms energy: -150.775632 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -519.870667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561424 (E_RNA) where: Base-Base interactions energy: -390.030 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.903 local terms energy: -132.628679 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -487.578396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460089 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -135.077 Base-Backbone interact. energy: 1.343 local terms energy: -120.938592 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -484.656231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.656231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.925090 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -131.947 Base-Backbone interact. energy: 2.476 local terms energy: -124.985063 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -605.748874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081874 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -172.579 Base-Backbone interact. energy: -0.122 local terms energy: -159.648357 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -608.067531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.448842 (E_RNA) where: Base-Base interactions energy: -448.389 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -160.058882 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -597.324985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580232 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.587 local terms energy: -153.554028 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.437382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779066 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.218 local terms energy: -148.948423 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -50.569 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -557.207463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881728 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -155.256 Base-Backbone interact. energy: 0.685 local terms energy: -145.027892 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -571.561340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.561340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820242 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -162.047 Base-Backbone interact. energy: 1.720 local terms energy: -143.103662 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.168 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -524.809222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.763466 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -139.818 Base-Backbone interact. energy: 0.304 local terms energy: -135.957049 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 0.954 (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: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -525.048715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.048715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693757 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.604 local terms energy: -122.265537 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -490.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.619896 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.263 local terms energy: -126.377744 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -505.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.327614 (E_RNA) where: Base-Base interactions energy: -385.289 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.820 local terms energy: -123.218492 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 3.999 (S_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: 476 Temperature: 0.900000 Total energy: -610.539059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.078936 (E_RNA) where: Base-Base interactions energy: -452.585 where: short stacking energy: -179.594 Base-Backbone interact. energy: -0.002 local terms energy: -158.492108 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.047 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -597.334261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.334261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551084 (E_RNA) where: Base-Base interactions energy: -450.905 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.001 local terms energy: -146.644890 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -50.006 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -607.706709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.706709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821174 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.002 local terms energy: -163.813223 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -50.034 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -592.361474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834393 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.000 local terms energy: -153.549320 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -579.014946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299426 (E_RNA) where: Base-Base interactions energy: -431.081 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.007 local terms energy: -149.515923 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -544.786768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328327 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -155.823 Base-Backbone interact. energy: 1.324 local terms energy: -139.813217 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -534.337861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883426 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -145.914 Base-Backbone interact. energy: -1.168 local terms energy: -135.932616 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -507.844276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.844276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.503358 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.490 local terms energy: -126.723385 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -40.044 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -493.260210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.260210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.407865 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -132.811 Base-Backbone interact. energy: -0.674 local terms energy: -128.191385 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -472.426046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.426046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254776 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -134.346 Base-Backbone interact. energy: 0.259 local terms energy: -121.452947 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -36.542 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -616.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.141590 (E_RNA) where: Base-Base interactions energy: -452.208 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.932983 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -607.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312265 (E_RNA) where: Base-Base interactions energy: -449.057 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.000 local terms energy: -159.254693 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -592.812704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376913 (E_RNA) where: Base-Base interactions energy: -447.920 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.045 local terms energy: -148.395870 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -594.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302326 (E_RNA) where: Base-Base interactions energy: -439.363 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.015 local terms energy: -154.923609 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.826 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -582.625762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.625762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696429 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -159.344 Base-Backbone interact. energy: 0.330 local terms energy: -155.973451 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -550.730049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163271 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.323 local terms energy: -146.233985 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -532.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423984 (E_RNA) where: Base-Base interactions energy: -398.908 where: short stacking energy: -151.746 Base-Backbone interact. energy: 1.876 local terms energy: -137.677771 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -524.329975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.329975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634230 (E_RNA) where: Base-Base interactions energy: -397.672 where: short stacking energy: -151.504 Base-Backbone interact. energy: 2.446 local terms energy: -129.408362 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -39.047 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -493.666931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.666931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.421443 (E_RNA) where: Base-Base interactions energy: -372.028 where: short stacking energy: -136.890 Base-Backbone interact. energy: -1.330 local terms energy: -122.063695 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -493.145347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.145347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116906 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -134.210 Base-Backbone interact. energy: 0.717 local terms energy: -130.402606 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.972 (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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -615.445776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.445776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599662 (E_RNA) where: Base-Base interactions energy: -455.460 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.000 local terms energy: -160.139153 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -608.687569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.687569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864359 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.000 local terms energy: -167.568721 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.752 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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -587.308008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871118 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.263 local terms energy: -150.347519 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -584.333304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.333304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851770 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.000 local terms energy: -157.665996 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -582.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723860 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.001 local terms energy: -144.790867 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -538.521253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.239894 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -154.721 Base-Backbone interact. energy: 2.931 local terms energy: -133.079810 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -524.325890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.057808 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.302 local terms energy: -129.281594 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -511.191104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.191104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039217 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.260 local terms energy: -129.472067 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -521.725742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.725742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.388758 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -149.339 Base-Backbone interact. energy: 1.233 local terms energy: -130.906844 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -484.734397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.734397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.609814 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -137.104 Base-Backbone interact. energy: 3.763 local terms energy: -113.081713 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -610.380583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.111281 (E_RNA) where: Base-Base interactions energy: -444.633 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.001 local terms energy: -166.477112 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -598.877513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523530 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -169.034 Base-Backbone interact. energy: 2.278 local terms energy: -163.905036 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -594.372019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516987 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.798746 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.145 (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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -580.797918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.797918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.118768 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.041 local terms energy: -152.467177 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -588.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.834435 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -170.085 Base-Backbone interact. energy: -0.043 local terms energy: -147.864392 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -538.355848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.355848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936468 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -151.298 Base-Backbone interact. energy: 2.529 local terms energy: -135.664578 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -535.913480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237348 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -155.001 Base-Backbone interact. energy: 2.498 local terms energy: -132.729515 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -524.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211710 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.258 local terms energy: -122.374682 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -491.765860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.765860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.402982 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -137.607 Base-Backbone interact. energy: 6.841 local terms energy: -124.740465 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -479.678212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.678212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973964 (E_RNA) where: Base-Base interactions energy: -360.560 where: short stacking energy: -139.682 Base-Backbone interact. energy: 2.973 local terms energy: -125.387380 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 3.296 (S_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: -609.388711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.430288 (E_RNA) where: Base-Base interactions energy: -451.470 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.004 local terms energy: -157.956327 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -602.164530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.164530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.294411 (E_RNA) where: Base-Base interactions energy: -442.918 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.413 local terms energy: -158.963665 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.836 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -598.207689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593545 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.004 local terms energy: -155.235729 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -49.098 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -591.226066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594840 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.406 local terms energy: -165.045657 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -581.896269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642332 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.018 local terms energy: -149.837708 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -537.886627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188180 (E_RNA) where: Base-Base interactions energy: -403.643 where: short stacking energy: -151.033 Base-Backbone interact. energy: 4.970 local terms energy: -139.514836 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.802 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: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -529.193774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008205 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -144.979 Base-Backbone interact. energy: 0.621 local terms energy: -135.591023 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -533.507530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022697 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -139.069 Base-Backbone interact. energy: 1.395 local terms energy: -143.016317 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.293 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -500.770043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842505 (E_RNA) where: Base-Base interactions energy: -367.640 where: short stacking energy: -127.808 Base-Backbone interact. energy: -0.478 local terms energy: -134.724371 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -476.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287852 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.059 local terms energy: -118.131573 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.684500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.481149 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.281 local terms energy: -162.547778 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -600.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402764 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.759217 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -605.941352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.310517 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.000 local terms energy: -160.894162 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -594.723199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198418 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.587 local terms energy: -162.339973 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.283 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -593.139724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368005 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.004 local terms energy: -164.143830 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -537.309161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.908885 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -143.127 Base-Backbone interact. energy: -1.075 local terms energy: -140.616359 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -525.493351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210931 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -144.193 Base-Backbone interact. energy: -1.276 local terms energy: -133.607750 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -521.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.078668 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.308 local terms energy: -134.351861 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -41.914 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -495.604629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.604629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657547 (E_RNA) where: Base-Base interactions energy: -364.890 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.666 local terms energy: -133.101719 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -485.460318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.460318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.875176 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -130.723 Base-Backbone interact. energy: 0.919 local terms energy: -121.163358 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.670 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -607.981864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400916 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.023 local terms energy: -161.437461 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -612.257942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.257942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.528573 (E_RNA) where: Base-Base interactions energy: -442.757 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.003 local terms energy: -169.769132 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -589.855680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121049 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.000 local terms energy: -147.443289 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -46.563 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -588.028081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360442 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.002 local terms energy: -162.021830 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.800 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -592.452953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657538 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.253924 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -531.300705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686057 (E_RNA) where: Base-Base interactions energy: -399.126 where: short stacking energy: -154.617 Base-Backbone interact. energy: 5.856 local terms energy: -140.872799 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -529.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155271 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -151.255 Base-Backbone interact. energy: 2.957 local terms energy: -130.533305 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -511.748028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.748028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.419826 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.342 local terms energy: -122.574667 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -508.493413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938371 (E_RNA) where: Base-Base interactions energy: -385.443 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.379 local terms energy: -124.116290 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -480.763311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.763311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.896291 (E_RNA) where: Base-Base interactions energy: -365.110 where: short stacking energy: -140.263 Base-Backbone interact. energy: -0.160 local terms energy: -118.626362 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.512539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.671589 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.002 local terms energy: -159.753155 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.233 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -606.416143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894246 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.125 local terms energy: -166.229754 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.784385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081918 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.005 local terms energy: -159.063941 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -596.230373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714122 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.000 local terms energy: -159.575111 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -50.143 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -583.735304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.735304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080762 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.012 local terms energy: -144.684936 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -534.415759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.578532 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -153.122 Base-Backbone interact. energy: 3.625 local terms energy: -133.287895 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -535.960802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.960802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.387831 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -152.927 Base-Backbone interact. energy: 2.277 local terms energy: -122.741379 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -513.425379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.571753 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -137.467 Base-Backbone interact. energy: 0.938 local terms energy: -131.801641 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -499.424608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.623823 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -130.454 Base-Backbone interact. energy: 3.472 local terms energy: -130.365809 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -463.580392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.628141 (E_RNA) where: Base-Base interactions energy: -359.769 where: short stacking energy: -135.584 Base-Backbone interact. energy: 0.326 local terms energy: -110.185307 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.689876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790470 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.214 local terms energy: -165.752564 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -604.091898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.373684 (E_RNA) where: Base-Base interactions energy: -445.538 where: short stacking energy: -175.057 Base-Backbone interact. energy: -0.001 local terms energy: -158.972991 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.282 (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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -604.752746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108027 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.244 local terms energy: -166.587207 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -588.655819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965085 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.280 local terms energy: -147.859044 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.608 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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -581.243613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.243613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978592 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.002 local terms energy: -160.576078 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -521.985817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.985817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.189698 (E_RNA) where: Base-Base interactions energy: -394.084 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.766 local terms energy: -128.339797 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -523.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463937 (E_RNA) where: Base-Base interactions energy: -395.291 where: short stacking energy: -153.245 Base-Backbone interact. energy: 1.230 local terms energy: -132.403287 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -506.012122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.012122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.620857 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -132.996 Base-Backbone interact. energy: -0.292 local terms energy: -131.590748 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.249 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: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -507.285302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.285302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084038 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -138.013 Base-Backbone interact. energy: 4.458 local terms energy: -129.730555 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -486.028032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.509415 (E_RNA) where: Base-Base interactions energy: -358.864 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.031 local terms energy: -130.614471 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -611.659557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.659557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.907469 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -173.992 Base-Backbone interact. energy: -0.211 local terms energy: -171.756733 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -606.616819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.807633 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.282 local terms energy: -162.305917 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.106 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: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -598.709089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.709089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857804 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.395 local terms energy: -160.541958 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.288406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.288406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464834 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.000 local terms energy: -160.125538 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -586.564739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248805 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.122 local terms energy: -162.321344 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -555.301638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637148 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -155.345 Base-Backbone interact. energy: 1.793 local terms energy: -142.121482 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -515.393549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422519 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.831 local terms energy: -134.958284 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.029 (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: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -516.911705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.911705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.788167 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -137.259 Base-Backbone interact. energy: 1.757 local terms energy: -136.616221 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -487.885873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.585255 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -129.037 Base-Backbone interact. energy: 0.065 local terms energy: -119.945343 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -518.042761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.042761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.392141 (E_RNA) where: Base-Base interactions energy: -388.067 where: short stacking energy: -137.977 Base-Backbone interact. energy: 0.325 local terms energy: -132.650927 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -618.973089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.973089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.118373 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.008 local terms energy: -172.371868 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.811471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.972459 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.361 local terms energy: -162.682489 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -599.898072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.898072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381095 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.003 local terms energy: -161.879824 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -588.729157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325798 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -154.883334 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -554.230639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.995672 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -152.186 Base-Backbone interact. energy: -1.350 local terms energy: -145.805731 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -572.293215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741832 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.002 local terms energy: -161.682199 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -526.318094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.144360 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -143.978 Base-Backbone interact. energy: 5.607 local terms energy: -140.805561 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -39.399 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: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -513.055416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.055416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707986 (E_RNA) where: Base-Base interactions energy: -376.051 where: short stacking energy: -136.189 Base-Backbone interact. energy: 2.546 local terms energy: -140.203396 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -42.514 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -501.386509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.386509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.048576 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -136.594 Base-Backbone interact. energy: 8.110 local terms energy: -129.347443 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -494.507213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.507213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.865736 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -137.253 Base-Backbone interact. energy: 1.316 local terms energy: -130.295578 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 4.359 (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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -611.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631471 (E_RNA) where: Base-Base interactions energy: -451.836 where: short stacking energy: -174.334 Base-Backbone interact. energy: -0.041 local terms energy: -159.754679 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -50.243 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -603.108285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388197 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.126 local terms energy: -163.568672 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -585.009741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154804 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.014 local terms energy: -154.469209 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -590.089668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445610 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.008 local terms energy: -165.739429 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -540.332108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.332108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544288 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -153.360 Base-Backbone interact. energy: 1.505 local terms energy: -134.303295 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -580.299104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569205 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.001 local terms energy: -146.686802 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -519.949115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.949115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.041448 (E_RNA) where: Base-Base interactions energy: -392.385 where: short stacking energy: -148.807 Base-Backbone interact. energy: 2.890 local terms energy: -131.546168 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -526.653508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.653508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.815579 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -142.031 Base-Backbone interact. energy: 2.936 local terms energy: -131.015455 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -40.082 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: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -490.823753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.146475 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -141.676 Base-Backbone interact. energy: 1.060 local terms energy: -129.370782 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -481.370033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.370033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.824174 (E_RNA) where: Base-Base interactions energy: -356.996 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.261 local terms energy: -125.568002 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 1.454 (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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -615.436346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.436346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.581203 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.697 local terms energy: -168.206888 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -604.087826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.087826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635508 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -161.756294 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -594.418726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.418726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.664423 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.041 local terms energy: -157.948750 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -593.721887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.721887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077286 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.246 local terms energy: -169.062316 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -578.612627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.612627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047344 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.002 local terms energy: -150.336548 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -48.598 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: 488 Temperature: 1.150000 Total energy: -536.277166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722056 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -155.055 Base-Backbone interact. energy: 0.158 local terms energy: -132.355074 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -521.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.930704 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -147.287 Base-Backbone interact. energy: 0.460 local terms energy: -133.061066 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -519.750077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.750077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.940978 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -140.597 Base-Backbone interact. energy: 1.372 local terms energy: -145.178773 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -486.770386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.770386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.344191 (E_RNA) where: Base-Base interactions energy: -356.608 where: short stacking energy: -130.629 Base-Backbone interact. energy: 0.099 local terms energy: -133.835621 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -490.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.217556 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.008 local terms energy: -120.315896 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -38.410 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: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -609.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.582650 (E_RNA) where: Base-Base interactions energy: -444.669 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -164.912668 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -604.041929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205631 (E_RNA) where: Base-Base interactions energy: -437.741 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.000 local terms energy: -166.464726 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -596.194662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501747 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.817 local terms energy: -159.255147 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -586.884476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.884476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548478 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -176.327 Base-Backbone interact. energy: -0.043 local terms energy: -149.605572 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -590.843516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065690 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.367 local terms energy: -160.563754 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -533.748814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.748814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998578 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -148.284 Base-Backbone interact. energy: 2.093 local terms energy: -137.194352 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -38.740 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -529.531811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.850770 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -149.268 Base-Backbone interact. energy: 2.648 local terms energy: -134.487162 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -520.509594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.146118 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -139.404 Base-Backbone interact. energy: 4.259 local terms energy: -139.144410 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -466.014357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.014357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.894016 (E_RNA) where: Base-Base interactions energy: -344.507 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.814 local terms energy: -124.573054 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -493.088788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.088788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.845059 (E_RNA) where: Base-Base interactions energy: -363.930 where: short stacking energy: -137.811 Base-Backbone interact. energy: -0.078 local terms energy: -129.836790 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -38.176 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) out arg RESULTS//1/ID_370-f93d9317_01 DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -618.893691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.893691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.143487 (E_RNA) where: Base-Base interactions energy: -456.246 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.003 local terms energy: -162.894636 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -608.081137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363255 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.006 local terms energy: -163.169664 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -602.662210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820980 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.003 local terms energy: -166.071497 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -595.640702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081801 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.042 local terms energy: -155.990895 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -578.916957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116493 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.002 local terms energy: -147.614487 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.530 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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -531.134333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.972544 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -143.844 Base-Backbone interact. energy: 1.725 local terms energy: -142.441681 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -516.578492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.578492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371501 (E_RNA) where: Base-Base interactions energy: -391.876 where: short stacking energy: -149.582 Base-Backbone interact. energy: 4.577 local terms energy: -130.072644 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.534 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -525.003764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.003764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.284543 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -145.105 Base-Backbone interact. energy: 1.763 local terms energy: -141.815336 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -492.026238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.026238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.085786 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.171 local terms energy: -114.885264 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -461.023087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.023087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.161640 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -124.799 Base-Backbone interact. energy: 3.146 local terms energy: -108.999928 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -610.861555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.861555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548428 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -174.390 Base-Backbone interact. energy: -0.041 local terms energy: -167.380440 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -611.235327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.235327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537159 (E_RNA) where: Base-Base interactions energy: -447.352 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.001 local terms energy: -164.183834 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.551 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -600.897140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.897140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376767 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.165 local terms energy: -164.282483 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -602.197493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.197493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.921867 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.488 local terms energy: -165.174262 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -577.771303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125094 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.001 local terms energy: -152.021327 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -531.194506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.616848 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -149.670 Base-Backbone interact. energy: 1.571 local terms energy: -133.476580 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -531.118681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.118681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.584060 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.574 local terms energy: -140.701500 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -518.832210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.679041 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -151.383 Base-Backbone interact. energy: 5.855 local terms energy: -130.699598 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -499.541052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.541052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.248403 (E_RNA) where: Base-Base interactions energy: -370.751 where: short stacking energy: -136.253 Base-Backbone interact. energy: 1.336 local terms energy: -132.833312 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 2.707 (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: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -458.941634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.941634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.414723 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -118.093 Base-Backbone interact. energy: 2.035 local terms energy: -117.886597 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)